4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
type: datablock
datablock name: YXF
has chem comp category: chem compCategory
has chem comp atom category: chem comp atomCategory
has chem comp bond category: chem comp bondCategory
has pdbx chem comp audit category: pdbx chem comp auditCategory
has pdbx chem comp descriptor category: pdbx chem comp descriptorCategory
has pdbx chem comp identifier category: pdbx chem comp identifierCategory

YXF
type: chem comp
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
chem comp.id: YXF
chem comp.formula: C12 H15 N3
chem comp.formula weight: 201.268
chem comp.name: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
chem comp.pdbx ambiguous flag: N
chem comp.pdbx formal charge: 0
chem comp.pdbx ideal coordinates details: Corina
chem comp.pdbx ideal coordinates missing flag: N
chem comp.pdbx initial date: 2023-03-03
chem comp.pdbx model coordinates db code: 8G68
chem comp.pdbx model coordinates missing flag: N
chem comp.pdbx modified date: 2023-04-21
chem comp.pdbx processing site: RCSB
chem comp.pdbx release status: REL
chem comp.pdbx type: HETAIN
chem comp.three letter code: YXF
chem comp.type: non-polymer

C15,YXF
type: chem comp atom
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
chem comp atom.atom id: C15
chem comp atom.comp id: YXF
chem comp atom.alt atom id: C1
chem comp atom.charge: 0
chem comp atom.model cartn x: -6.099
chem comp atom.model cartn y: 14.253
chem comp atom.model cartn z: 30.863
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C15
chem comp atom.pdbx component comp id: YXF
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.268
chem comp atom.pdbx model cartn y ideal: 1.180
chem comp atom.pdbx model cartn z ideal: 0.479
chem comp atom.pdbx ordinal: 1
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C12,YXF
type: chem comp atom
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
chem comp atom.atom id: C12
chem comp atom.comp id: YXF
chem comp atom.alt atom id: C2
chem comp atom.charge: 0
chem comp atom.model cartn x: -4.243
chem comp atom.model cartn y: 15.512
chem comp atom.model cartn z: 29.900
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C12
chem comp atom.pdbx component comp id: YXF
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.504
chem comp atom.pdbx model cartn y ideal: 0.478
chem comp atom.pdbx model cartn z ideal: -0.032
chem comp atom.pdbx ordinal: 2
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C14,YXF
type: chem comp atom
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
chem comp atom.atom id: C14
chem comp atom.comp id: YXF
chem comp atom.alt atom id: C3
chem comp atom.charge: 0
chem comp atom.model cartn x: -4.765
chem comp atom.model cartn y: 14.378
chem comp atom.model cartn z: 30.498
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C14
chem comp atom.pdbx component comp id: YXF
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.627
chem comp atom.pdbx model cartn y ideal: 1.421
chem comp atom.pdbx model cartn z ideal: 0.489
chem comp atom.pdbx ordinal: 3
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C11,YXF
type: chem comp atom
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
chem comp atom.atom id: C11
chem comp atom.comp id: YXF
chem comp atom.alt atom id: C4
chem comp atom.charge: 0
chem comp atom.model cartn x: -5.143
chem comp atom.model cartn y: 16.546
chem comp atom.model cartn z: 29.697
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C11
chem comp atom.pdbx component comp id: YXF
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.013
chem comp atom.pdbx model cartn y ideal: -0.708
chem comp atom.pdbx model cartn z ideal: -0.562
chem comp atom.pdbx ordinal: 4
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C10,YXF
type: chem comp atom
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
chem comp atom.atom id: C10
chem comp atom.comp id: YXF
chem comp atom.alt atom id: C5
chem comp atom.charge: 0
chem comp atom.model cartn x: -6.476
chem comp atom.model cartn y: 16.431
chem comp atom.model cartn z: 30.058
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C10
chem comp atom.pdbx component comp id: YXF
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.654
chem comp atom.pdbx model cartn y ideal: -0.951
chem comp atom.pdbx model cartn z ideal: -0.567
chem comp atom.pdbx ordinal: 5
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C9,YXF
type: chem comp atom
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
chem comp atom.atom id: C9
chem comp atom.comp id: YXF
chem comp atom.alt atom id: C6
chem comp atom.charge: 0
chem comp atom.model cartn x: -6.984
chem comp atom.model cartn y: 15.280
chem comp atom.model cartn z: 30.655
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C9
chem comp atom.pdbx component comp id: YXF
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.778
chem comp atom.pdbx model cartn y ideal: -0.008
chem comp atom.pdbx model cartn z ideal: -0.046
chem comp atom.pdbx ordinal: 6
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C8,YXF
type: chem comp atom
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
chem comp atom.atom id: C8
chem comp atom.comp id: YXF
chem comp atom.alt atom id: C7
chem comp atom.charge: 0
chem comp atom.model cartn x: -10.300
chem comp atom.model cartn y: 14.499
chem comp atom.model cartn z: 31.841
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C8
chem comp atom.pdbx component comp id: YXF
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.538
chem comp atom.pdbx model cartn y ideal: -1.254
chem comp atom.pdbx model cartn z ideal: 0.131
chem comp atom.pdbx ordinal: 7
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C7,YXF
type: chem comp atom
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
chem comp atom.atom id: C7
chem comp atom.comp id: YXF
chem comp atom.alt atom id: C8
chem comp atom.charge: 0
chem comp atom.model cartn x: -8.280
chem comp atom.model cartn y: 14.441
chem comp atom.model cartn z: 33.421
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C7
chem comp atom.pdbx component comp id: YXF
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.506
chem comp atom.pdbx model cartn y ideal: -2.703
chem comp atom.pdbx model cartn z ideal: 0.659
chem comp atom.pdbx ordinal: 8
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C6,YXF
type: chem comp atom
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
chem comp atom.atom id: C6
chem comp atom.comp id: YXF
chem comp atom.alt atom id: C9
chem comp atom.charge: 0
chem comp atom.model cartn x: -8.968
chem comp atom.model cartn y: 14.685
chem comp atom.model cartn z: 32.145
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C6
chem comp atom.pdbx component comp id: YXF
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.202
chem comp atom.pdbx model cartn y ideal: -1.429
chem comp atom.pdbx model cartn z ideal: 0.254
chem comp atom.pdbx ordinal: 9
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C3,YXF
type: chem comp atom
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
chem comp atom.atom id: C3
chem comp atom.comp id: YXF
chem comp atom.alt atom id: C10
chem comp atom.charge: 0
chem comp atom.model cartn x: -10.420
chem comp atom.model cartn y: 14.882
chem comp atom.model cartn z: 30.476
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C3
chem comp atom.pdbx component comp id: YXF
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.764
chem comp atom.pdbx model cartn y ideal: 0.068
chem comp atom.pdbx model cartn z ideal: -0.268
chem comp atom.pdbx ordinal: 10
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C2,YXF
type: chem comp atom
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
chem comp atom.atom id: C2
chem comp atom.comp id: YXF
chem comp atom.alt atom id: C11
chem comp atom.charge: 0
chem comp atom.model cartn x: -11.640
chem comp atom.model cartn y: 14.877
chem comp atom.model cartn z: 29.634
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C2
chem comp atom.pdbx component comp id: YXF
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.110
chem comp atom.pdbx model cartn y ideal: 0.695
chem comp atom.pdbx model cartn z ideal: -0.523
chem comp atom.pdbx ordinal: 11
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C1,YXF
type: chem comp atom
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
chem comp atom.atom id: C1
chem comp atom.comp id: YXF
chem comp atom.alt atom id: C12
chem comp atom.charge: 0
chem comp atom.model cartn x: -12.867
chem comp atom.model cartn y: 15.063
chem comp atom.model cartn z: 30.499
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C1
chem comp atom.pdbx component comp id: YXF
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.257
chem comp atom.pdbx model cartn y ideal: 1.955
chem comp atom.pdbx model cartn z ideal: 0.333
chem comp atom.pdbx ordinal: 12
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

N4,YXF
type: chem comp atom
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
chem comp atom.atom id: N4
chem comp atom.comp id: YXF
chem comp atom.alt atom id: N1
chem comp atom.charge: 0
chem comp atom.model cartn x: -9.243
chem comp atom.model cartn y: 15.276
chem comp atom.model cartn z: 29.972
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: N4
chem comp atom.pdbx component comp id: YXF
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.605
chem comp atom.pdbx model cartn y ideal: 0.666
chem comp atom.pdbx model cartn z ideal: -0.380
chem comp atom.pdbx ordinal: 13
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

N5,YXF
type: chem comp atom
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
chem comp atom.atom id: N5
chem comp atom.comp id: YXF
chem comp atom.alt atom id: N2
chem comp atom.charge: 0
chem comp atom.model cartn x: -8.366
chem comp atom.model cartn y: 15.155
chem comp atom.model cartn z: 30.993
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: N5
chem comp atom.pdbx component comp id: YXF
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.603
chem comp atom.pdbx model cartn y ideal: -0.256
chem comp atom.pdbx model cartn z ideal: -0.050
chem comp atom.pdbx ordinal: 14
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

N13,YXF
type: chem comp atom
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
chem comp atom.atom id: N13
chem comp atom.comp id: YXF
chem comp atom.alt atom id: N3
chem comp atom.charge: 0
chem comp atom.model cartn x: -2.859
chem comp atom.model cartn y: 15.585
chem comp atom.model cartn z: 29.520
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: N13
chem comp atom.pdbx component comp id: YXF
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.881
chem comp atom.pdbx model cartn y ideal: 0.723
chem comp atom.pdbx model cartn z ideal: -0.022
chem comp atom.pdbx ordinal: 15
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

H1,YXF
type: chem comp atom
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
chem comp atom.atom id: H1
chem comp atom.comp id: YXF
chem comp atom.alt atom id: H1
chem comp atom.charge: 0
chem comp atom.model cartn x: -6.444
chem comp atom.model cartn y: 13.335
chem comp atom.model cartn z: 31.316
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H1
chem comp atom.pdbx component comp id: YXF
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.587
chem comp atom.pdbx model cartn y ideal: 1.913
chem comp atom.pdbx model cartn z ideal: 0.884
chem comp atom.pdbx ordinal: 16
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H2,YXF
type: chem comp atom
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
chem comp atom.atom id: H2
chem comp atom.comp id: YXF
chem comp atom.alt atom id: H2
chem comp atom.charge: 0
chem comp atom.model cartn x: -4.101
chem comp atom.model cartn y: 13.548
chem comp atom.model cartn z: 30.690
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H2
chem comp atom.pdbx component comp id: YXF
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.009
chem comp atom.pdbx model cartn y ideal: 2.344
chem comp atom.pdbx model cartn z ideal: 0.901
chem comp atom.pdbx ordinal: 17
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H3,YXF
type: chem comp atom
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
chem comp atom.atom id: H3
chem comp atom.comp id: YXF
chem comp atom.alt atom id: H3
chem comp atom.charge: 0
chem comp atom.model cartn x: -4.797
chem comp atom.model cartn y: 17.464
chem comp atom.model cartn z: 29.246
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H3
chem comp atom.pdbx component comp id: YXF
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.694
chem comp atom.pdbx model cartn y ideal: -1.441
chem comp atom.pdbx model cartn z ideal: -0.967
chem comp atom.pdbx ordinal: 18
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H4,YXF
type: chem comp atom
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
chem comp atom.atom id: H4
chem comp atom.comp id: YXF
chem comp atom.alt atom id: H4
chem comp atom.charge: 0
chem comp atom.model cartn x: -7.142
chem comp atom.model cartn y: 17.260
chem comp atom.model cartn z: 29.870
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H4
chem comp atom.pdbx component comp id: YXF
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.272
chem comp atom.pdbx model cartn y ideal: -1.873
chem comp atom.pdbx model cartn z ideal: -0.979
chem comp atom.pdbx ordinal: 19
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H5,YXF
type: chem comp atom
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
chem comp atom.atom id: H5
chem comp atom.comp id: YXF
chem comp atom.alt atom id: H5
chem comp atom.charge: 0
chem comp atom.model cartn x: -11.081
chem comp atom.model cartn y: 14.141
chem comp atom.model cartn z: 32.496
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H5
chem comp atom.pdbx component comp id: YXF
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.296
chem comp atom.pdbx model cartn y ideal: -2.003
chem comp atom.pdbx model cartn z ideal: 0.306
chem comp atom.pdbx ordinal: 20
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H6,YXF
type: chem comp atom
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
chem comp atom.atom id: H6
chem comp atom.comp id: YXF
chem comp atom.alt atom id: H6
chem comp atom.charge: 0
chem comp atom.model cartn x: -8.309
chem comp atom.model cartn y: 15.354
chem comp atom.model cartn z: 34.034
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H6
chem comp atom.pdbx component comp id: YXF
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.203
chem comp atom.pdbx model cartn y ideal: -3.251
chem comp atom.pdbx model cartn z ideal: -0.234
chem comp atom.pdbx ordinal: 21
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H7,YXF
type: chem comp atom
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
chem comp atom.atom id: H7
chem comp atom.comp id: YXF
chem comp atom.alt atom id: H7
chem comp atom.charge: 0
chem comp atom.model cartn x: -8.782
chem comp atom.model cartn y: 13.623
chem comp atom.model cartn z: 33.958
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H7
chem comp atom.pdbx component comp id: YXF
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.375
chem comp atom.pdbx model cartn y ideal: -2.463
chem comp atom.pdbx model cartn z ideal: 1.255
chem comp atom.pdbx ordinal: 22
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H8,YXF
type: chem comp atom
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
chem comp atom.atom id: H8
chem comp atom.comp id: YXF
chem comp atom.alt atom id: H8
chem comp atom.charge: 0
chem comp atom.model cartn x: -7.234
chem comp atom.model cartn y: 14.164
chem comp atom.model cartn z: 33.226
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H8
chem comp atom.pdbx component comp id: YXF
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.187
chem comp atom.pdbx model cartn y ideal: -3.318
chem comp atom.pdbx model cartn z ideal: 1.248
chem comp atom.pdbx ordinal: 23
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H9,YXF
type: chem comp atom
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
chem comp atom.atom id: H9
chem comp atom.comp id: YXF
chem comp atom.alt atom id: H9
chem comp atom.charge: 0
chem comp atom.model cartn x: -11.582
chem comp atom.model cartn y: 15.697
chem comp atom.model cartn z: 28.903
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H9
chem comp atom.pdbx component comp id: YXF
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.193
chem comp atom.pdbx model cartn y ideal: 0.961
chem comp atom.pdbx model cartn z ideal: -1.577
chem comp atom.pdbx ordinal: 24
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H10,YXF
type: chem comp atom
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
chem comp atom.atom id: H10
chem comp atom.comp id: YXF
chem comp atom.alt atom id: H10
chem comp atom.charge: 0
chem comp atom.model cartn x: -11.712
chem comp atom.model cartn y: 13.917
chem comp atom.model cartn z: 29.102
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H10
chem comp atom.pdbx component comp id: YXF
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.897
chem comp atom.pdbx model cartn y ideal: -0.014
chem comp atom.pdbx model cartn z ideal: -0.264
chem comp atom.pdbx ordinal: 25
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H11,YXF
type: chem comp atom
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
chem comp atom.atom id: H11
chem comp atom.comp id: YXF
chem comp atom.alt atom id: H11
chem comp atom.charge: 0
chem comp atom.model cartn x: -13.767
chem comp atom.model cartn y: 15.058
chem comp atom.model cartn z: 29.866
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H11
chem comp atom.pdbx component comp id: YXF
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.470
chem comp atom.pdbx model cartn y ideal: 2.664
chem comp atom.pdbx model cartn z ideal: 0.074
chem comp atom.pdbx ordinal: 26
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H12,YXF
type: chem comp atom
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
chem comp atom.atom id: H12
chem comp atom.comp id: YXF
chem comp atom.alt atom id: H12
chem comp atom.charge: 0
chem comp atom.model cartn x: -12.928
chem comp atom.model cartn y: 14.243
chem comp atom.model cartn z: 31.230
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H12
chem comp atom.pdbx component comp id: YXF
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -5.230
chem comp atom.pdbx model cartn y ideal: 2.408
chem comp atom.pdbx model cartn z ideal: 0.148
chem comp atom.pdbx ordinal: 27
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H13,YXF
type: chem comp atom
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
chem comp atom.atom id: H13
chem comp atom.comp id: YXF
chem comp atom.alt atom id: H13
chem comp atom.charge: 0
chem comp atom.model cartn x: -12.798
chem comp atom.model cartn y: 16.023
chem comp atom.model cartn z: 31.031
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H13
chem comp atom.pdbx component comp id: YXF
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.174
chem comp atom.pdbx model cartn y ideal: 1.689
chem comp atom.pdbx model cartn z ideal: 1.387
chem comp atom.pdbx ordinal: 28
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H14,YXF
type: chem comp atom
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
chem comp atom.atom id: H14
chem comp atom.comp id: YXF
chem comp atom.alt atom id: H14
chem comp atom.charge: 0
chem comp atom.model cartn x: -2.401
chem comp atom.model cartn y: 14.729
chem comp atom.model cartn z: 29.761
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H14
chem comp atom.pdbx component comp id: YXF
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 5.223
chem comp atom.pdbx model cartn y ideal: 1.551
chem comp atom.pdbx model cartn z ideal: 0.348
chem comp atom.pdbx ordinal: 29
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H15,YXF
type: chem comp atom
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
chem comp atom.atom id: H15
chem comp atom.comp id: YXF
chem comp atom.alt atom id: H15
chem comp atom.charge: 0
chem comp atom.model cartn x: -2.792
chem comp atom.model cartn y: 15.733
chem comp atom.model cartn z: 28.533
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H15
chem comp atom.pdbx component comp id: YXF
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 5.493
chem comp atom.pdbx model cartn y ideal: 0.064
chem comp atom.pdbx model cartn z ideal: -0.386
chem comp atom.pdbx ordinal: 30
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

N13,C12,YXF
type: chem comp bond
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/YXF/chem_comp_atom/,
chem comp bond.atom id 1: N13
chem comp bond.atom id 2: C12
chem comp bond.comp id: YXF
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 1
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C2,C3,YXF
type: chem comp bond
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/YXF/chem_comp_atom/,
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: C3
chem comp bond.comp id: YXF
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 2
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C2,C1,YXF
type: chem comp bond
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/YXF/chem_comp_atom/,
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: C1
chem comp bond.comp id: YXF
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 3
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C11,C12,YXF
type: chem comp bond
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/YXF/chem_comp_atom/,
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: C12
chem comp bond.comp id: YXF
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 4
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C11,C10,YXF
type: chem comp bond
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/YXF/chem_comp_atom/,
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: C10
chem comp bond.comp id: YXF
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 5
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C12,C14,YXF
type: chem comp bond
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/YXF/chem_comp_atom/,
chem comp bond.atom id 1: C12
chem comp bond.atom id 2: C14
chem comp bond.comp id: YXF
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 6
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N4,C3,YXF
type: chem comp bond
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/YXF/chem_comp_atom/,
chem comp bond.atom id 1: N4
chem comp bond.atom id 2: C3
chem comp bond.comp id: YXF
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 7
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

N4,N5,YXF
type: chem comp bond
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/YXF/chem_comp_atom/,
chem comp bond.atom id 1: N4
chem comp bond.atom id 2: N5
chem comp bond.comp id: YXF
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 8
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C10,C9,YXF
type: chem comp bond
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/YXF/chem_comp_atom/,
chem comp bond.atom id 1: C10
chem comp bond.atom id 2: C9
chem comp bond.comp id: YXF
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 9
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C3,C8,YXF
type: chem comp bond
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/YXF/chem_comp_atom/,
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: C8
chem comp bond.comp id: YXF
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 10
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C14,C15,YXF
type: chem comp bond
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/YXF/chem_comp_atom/,
chem comp bond.atom id 1: C14
chem comp bond.atom id 2: C15
chem comp bond.comp id: YXF
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 11
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C9,C15,YXF
type: chem comp bond
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/YXF/chem_comp_atom/,
chem comp bond.atom id 1: C9
chem comp bond.atom id 2: C15
chem comp bond.comp id: YXF
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 12
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C9,N5,YXF
type: chem comp bond
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/YXF/chem_comp_atom/,
chem comp bond.atom id 1: C9
chem comp bond.atom id 2: N5
chem comp bond.comp id: YXF
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 13
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N5,C6,YXF
type: chem comp bond
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/YXF/chem_comp_atom/,
chem comp bond.atom id 1: N5
chem comp bond.atom id 2: C6
chem comp bond.comp id: YXF
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 14
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C8,C6,YXF
type: chem comp bond
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/YXF/chem_comp_atom/,
chem comp bond.atom id 1: C8
chem comp bond.atom id 2: C6
chem comp bond.comp id: YXF
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 15
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C6,C7,YXF
type: chem comp bond
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/YXF/chem_comp_atom/,
chem comp bond.atom id 1: C6
chem comp bond.atom id 2: C7
chem comp bond.comp id: YXF
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 16
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C15,H1,YXF
type: chem comp bond
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/YXF/chem_comp_atom/,
chem comp bond.atom id 1: C15
chem comp bond.atom id 2: H1
chem comp bond.comp id: YXF
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 17
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C14,H2,YXF
type: chem comp bond
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/YXF/chem_comp_atom/,
chem comp bond.atom id 1: C14
chem comp bond.atom id 2: H2
chem comp bond.comp id: YXF
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 18
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C11,H3,YXF
type: chem comp bond
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/YXF/chem_comp_atom/,
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: H3
chem comp bond.comp id: YXF
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 19
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C10,H4,YXF
type: chem comp bond
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/YXF/chem_comp_atom/,
chem comp bond.atom id 1: C10
chem comp bond.atom id 2: H4
chem comp bond.comp id: YXF
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 20
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C8,H5,YXF
type: chem comp bond
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/YXF/chem_comp_atom/,
chem comp bond.atom id 1: C8
chem comp bond.atom id 2: H5
chem comp bond.comp id: YXF
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 21
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C7,H6,YXF
type: chem comp bond
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/YXF/chem_comp_atom/,
chem comp bond.atom id 1: C7
chem comp bond.atom id 2: H6
chem comp bond.comp id: YXF
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 22
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C7,H7,YXF
type: chem comp bond
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/YXF/chem_comp_atom/,
chem comp bond.atom id 1: C7
chem comp bond.atom id 2: H7
chem comp bond.comp id: YXF
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 23
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C7,H8,YXF
type: chem comp bond
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/YXF/chem_comp_atom/,
chem comp bond.atom id 1: C7
chem comp bond.atom id 2: H8
chem comp bond.comp id: YXF
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 24
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C2,H9,YXF
type: chem comp bond
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/YXF/chem_comp_atom/,
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: H9
chem comp bond.comp id: YXF
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 25
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C2,H10,YXF
type: chem comp bond
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/YXF/chem_comp_atom/,
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: H10
chem comp bond.comp id: YXF
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 26
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C1,H11,YXF
type: chem comp bond
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/YXF/chem_comp_atom/,
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: H11
chem comp bond.comp id: YXF
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 27
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C1,H12,YXF
type: chem comp bond
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/YXF/chem_comp_atom/,
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: H12
chem comp bond.comp id: YXF
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 28
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C1,H13,YXF
type: chem comp bond
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/YXF/chem_comp_atom/,
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: H13
chem comp bond.comp id: YXF
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 29
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N13,H14,YXF
type: chem comp bond
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/YXF/chem_comp_atom/,
chem comp bond.atom id 1: N13
chem comp bond.atom id 2: H14
chem comp bond.comp id: YXF
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 30
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N13,H15,YXF
type: chem comp bond
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/YXF/chem_comp_atom/,
chem comp bond.atom id 1: N13
chem comp bond.atom id 2: H15
chem comp bond.comp id: YXF
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 31
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

Create component,YXF,2023-03-03
type: pdbx chem comp audit
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
pdbx chem comp audit.action type: Create component
pdbx chem comp audit.comp id: YXF
pdbx chem comp audit.date: 2023-03-03
pdbx chem comp audit.processing site: RCSB

Initial release,YXF,2023-04-26
type: pdbx chem comp audit
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
pdbx chem comp audit.action type: Initial release
pdbx chem comp audit.comp id: YXF
pdbx chem comp audit.date: 2023-04-26
pdbx chem comp audit.processing site: RCSB

YXF,ACDLabs,12.01,SMILES
type: pdbx chem comp descriptor
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: YXF
pdbx chem comp descriptor.program: ACDLabs
pdbx chem comp descriptor.program version: 12.01
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: Nc1ccc(cc1)n1nc(cc1C)CC

YXF,InChI,1.06,InChI
type: pdbx chem comp descriptor
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: YXF
pdbx chem comp descriptor.program: InChI
pdbx chem comp descriptor.program version: 1.06
pdbx chem comp descriptor.type: InChI
pdbx chem comp descriptor.descriptor: InChI=1S/C12H15N3/c1-3-11-8-9(2)15(14-11)12-6-4-10(13)5-7-12/h4-8H,3,13H2,1-2H3

YXF,InChI,1.06,InChIKey
type: pdbx chem comp descriptor
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: YXF
pdbx chem comp descriptor.program: InChI
pdbx chem comp descriptor.program version: 1.06
pdbx chem comp descriptor.type: InChIKey
pdbx chem comp descriptor.descriptor: IFKTZSUEBRONFH-UHFFFAOYSA-N

YXF,CACTVS,3.385,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: YXF
pdbx chem comp descriptor.program: CACTVS
pdbx chem comp descriptor.program version: 3.385
pdbx chem comp descriptor.type: SMILES_CANONICAL
pdbx chem comp descriptor.descriptor: CCc1cc(C)n(n1)c2ccc(N)cc2

YXF,CACTVS,3.385,SMILES
type: pdbx chem comp descriptor
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: YXF
pdbx chem comp descriptor.program: CACTVS
pdbx chem comp descriptor.program version: 3.385
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: CCc1cc(C)n(n1)c2ccc(N)cc2

YXF,OpenEye OEToolkits,2.0.7,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: YXF
pdbx chem comp descriptor.program: OpenEye OEToolkits
pdbx chem comp descriptor.program version: 2.0.7
pdbx chem comp descriptor.type: SMILES_CANONICAL
pdbx chem comp descriptor.descriptor: CCc1cc(n(n1)c2ccc(cc2)N)C

YXF,OpenEye OEToolkits,2.0.7,SMILES
type: pdbx chem comp descriptor
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: YXF
pdbx chem comp descriptor.program: OpenEye OEToolkits
pdbx chem comp descriptor.program version: 2.0.7
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: CCc1cc(n(n1)c2ccc(cc2)N)C

YXF,ACDLabs,12.01,SYSTEMATIC NAME
type: pdbx chem comp identifier
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
pdbx chem comp identifier.comp id: YXF
pdbx chem comp identifier.program: ACDLabs
pdbx chem comp identifier.program version: 12.01
pdbx chem comp identifier.type: SYSTEMATIC NAME
pdbx chem comp identifier.identifier: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline

YXF,OpenEye OEToolkits,2.0.7,SYSTEMATIC NAME
type: pdbx chem comp identifier
of datablock: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
reference to chem comp: chem comp
pdbx chem comp identifier.comp id: YXF
pdbx chem comp identifier.program: OpenEye OEToolkits
pdbx chem comp identifier.program version: 2.0.7
pdbx chem comp identifier.type: SYSTEMATIC NAME
pdbx chem comp identifier.identifier: 4-(3-ethyl-5-methyl-pyrazol-1-yl)aniline