(Z)-2-acetylbut-2-enenitrile;1-(3-amino-1-phenylpyrazol-4-yl)ethanone;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carbonyl azide;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carboxylic acid;1-[3-(benzhydrylideneamino)-1-phenylpyrazol-4-yl]ethanone;1-(3-bromo-1-phenylpyrazol-4-yl)ethanone;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethene;methane;methanethiol;methanol;phenylhydrazine

C118H119BrN22O8S — CID 162068851

IUPAC(Z)-2-acetylbut-2-enenitrile;1-(3-amino-1-phenylpyrazol-4-yl)ethanone;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carbonyl azide;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carboxylic acid;1-[3-(benzhydrylideneamino)-1-phenylpyrazol-4-yl]ethanone;1-(3-bromo-1-phenylpyrazol-4-yl)ethanone;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethene;methane;methanethiol;methanol;phenylhydrazine
SMILESC.C.C.C/C=C(/C#N)C(C)=O.C=C.CC(=O)c1cn(-c2ccccc2)nc1Br.CC(=O)c1cn(-c2ccccc2)nc1N.CC(=O)c1cn(-c2ccccc2)nc1N=C(c1ccccc1)c1ccccc1.CO.CS.NNc1ccccc1.O=C(O)c1cn(-c2ccccc2)nc1N=C(c1ccccc1)c1ccccc1.[N-]=[N+]=NC(=O)c1cn(-c2ccccc2)nc1N=C(c1ccccc1)c1ccccc1.c1cc2c(cn1)CNC2
InChIInChI=1S/C24H19N3O.C23H16N6O.C23H17N3O2.C11H9BrN2O.C11H11N3O.C7H8N2.C6H8N2.C6H7NO.C2H4.CH4O.CH4S.3CH4/c1-18(28)22-17-27(21-15-9-4-10-16-21)26-24(22)25-23(19-11-5-2-6-12-19)20-13-7-3-8-14-20;24-28-26-23(30)20-16-29(19-14-8-3-9-15-19)27-22(20)25-21(17-10-4-1-5-11-17)18-12-6-2-7-13-18;27-23(28)20-16-26(19-14-8-3-9-15-19)25-22(20)24-21(17-10-4-1-5-11-17)18-12-6-2-7-13-18;2*1-8(15)10-7-14(13-11(10)12)9-5-3-2-4-6-9;1-2-8-4-7-5-9-3-6(1)7;7-8-6-4-2-1-3-5-6;1-3-6(4-7)5(2)8;3*1-2;;;/h2-17H,1H3;1-16H;1-16H,(H,27,28);2-7H,1H3;2-7H,1H3,(H2,12,13);1-2,4,9H,3,5H2;1-5,8H,7H2;3H,1-2H3;1-2H2;2*2H,1H3;3*1H4/b;;;;;;;6-3-;;;;;;
InChIKeyZAUQQOMGCBVPPS-VBYAPTEZSA-N
MW2085.37 g/mol
LogP25.54
Rot. Bonds21

About (Z)-2-acetylbut-2-enenitrile;1-(3-amino-1-phenylpyrazol-4-yl)ethanone;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carbonyl azide;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carboxylic acid;1-[3-(benzhydrylideneamino)-1-phenylpyrazol-4-yl]ethanone;1-(3-bromo-1-phenylpyrazol-4-yl)ethanone;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethene;methane;methanethiol;methanol;phenylhydrazine

(Z)-2-acetylbut-2-enenitrile;1-(3-amino-1-phenylpyrazol-4-yl)ethanone;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carbonyl azide;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carboxylic acid;1-[3-(benzhydrylideneamino)-1-phenylpyrazol-4-yl]ethanone;1-(3-bromo-1-phenylpyrazol-4-yl)ethanone;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethene;methane;methanethiol;methanol;phenylhydrazine (PubChem CID 162068851) has the molecular formula C118H119BrN22O8S and a molecular weight of 2085.37 g/mol. Its IUPAC name is (Z)-2-acetylbut-2-enenitrile;1-(3-amino-1-phenylpyrazol-4-yl)ethanone;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carbonyl azide;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carboxylic acid;1-[3-(benzhydrylideneamino)-1-phenylpyrazol-4-yl]ethanone;1-(3-bromo-1-phenylpyrazol-4-yl)ethanone;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethene;methane;methanethiol;methanol;phenylhydrazine.

Molecular Properties

Compound Name(Z)-2-acetylbut-2-enenitrile;1-(3-amino-1-phenylpyrazol-4-yl)ethanone;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carbonyl azide;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carboxylic acid;1-[3-(benzhydrylideneamino)-1-phenylpyrazol-4-yl]ethanone;1-(3-bromo-1-phenylpyrazol-4-yl)ethanone;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethene;methane;methanethiol;methanol;phenylhydrazine
PubChem CID162068851
Molecular FormulaC118H119BrN22O8S
Molecular Weight2085.37 g/mol
Exact Mass2082.85
IUPAC Name(Z)-2-acetylbut-2-enenitrile;1-(3-amino-1-phenylpyrazol-4-yl)ethanone;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carbonyl azide;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carboxylic acid;1-[3-(benzhydrylideneamino)-1-phenylpyrazol-4-yl]ethanone;1-(3-bromo-1-phenylpyrazol-4-yl)ethanone;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethene;methane;methanethiol;methanol;phenylhydrazine
SMILESC.C.C.C/C=C(/C#N)C(C)=O.C=C.CC(=O)c1cn(-c2ccccc2)nc1Br.CC(=O)c1cn(-c2ccccc2)nc1N.CC(=O)c1cn(-c2ccccc2)nc1N=C(c1ccccc1)c1ccccc1.CO.CS.NNc1ccccc1.O=C(O)c1cn(-c2ccccc2)nc1N=C(c1ccccc1)c1ccccc1.[N-]=[N+]=NC(=O)c1cn(-c2ccccc2)nc1N=C(c1ccccc1)c1ccccc1.c1cc2c(cn1)CNC2
InChIInChI=1S/C24H19N3O.C23H16N6O.C23H17N3O2.C11H9BrN2O.C11H11N3O.C7H8N2.C6H8N2.C6H7NO.C2H4.CH4O.CH4S.3CH4/c1-18(28)22-17-27(21-15-9-4-10-16-21)26-24(22)25-23(19-11-5-2-6-12-19)20-13-7-3-8-14-20;24-28-26-23(30)20-16-29(19-14-8-3-9-15-19)27-22(20)25-21(17-10-4-1-5-11-17)18-12-6-2-7-13-18;27-23(28)20-16-26(19-14-8-3-9-15-19)25-22(20)24-21(17-10-4-1-5-11-17)18-12-6-2-7-13-18;2*1-8(15)10-7-14(13-11(10)12)9-5-3-2-4-6-9;1-2-8-4-7-5-9-3-6(1)7;7-8-6-4-2-1-3-5-6;1-3-6(4-7)5(2)8;3*1-2;;;/h2-17H,1H3;1-16H;1-16H,(H,27,28);2-7H,1H3;2-7H,1H3,(H2,12,13);1-2,4,9H,3,5H2;1-5,8H,7H2;3H,1-2H3;1-2H2;2*2H,1H3;3*1H4/b;;;;;;;6-3-;;;;;;
InChIKeyZAUQQOMGCBVPPS-VBYAPTEZSA-N
XLogP25.54
TPSA430.60 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds21
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002085.37
LogP ≤ 525.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze (Z)-2-acetylbut-2-enenitrile;1-(3-amino-1-phenylpyrazol-4-yl)ethanone;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carbonyl azide;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carboxylic acid;1-[3-(benzhydrylideneamino)-1-phenylpyrazol-4-yl]ethanone;1-(3-bromo-1-phenylpyrazol-4-yl)ethanone;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethene;methane;methanethiol;methanol;phenylhydrazine with MolForge

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Related Compounds

lithium;(Z)-2-acetylbut-2-enenitrile;1-[3-amino-1-(4-fluorophenyl)pyrazol-4-yl]ethanone;azane;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;4-fluoroaniline;1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl azide;1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid;1-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]ethanone;methane;methanethiol;oxolane;hydroxide;hydrate
CID 158993317
N-(3-amino-1-phenylpyrazol-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-(3-amino-1-phenylpyrazol-4-yl)ethanone;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carbonyl azide;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carboxylic acid;N-[3-(benzhydrylideneamino)-1-phenylpyrazol-4-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-[3-(benzhydrylideneamino)-1-phenylpyrazol-4-yl]ethanone;1-(3-bromo-1-phenylpyrazol-4-yl)ethanone;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethene;ethyl (Z)-2-cyano-3-ethoxyprop-2-enoate;methane;methanol;phenylhydrazine
CID 159305339
(Z)-2-acetylbut-2-enenitrile;1-(3-amino-1-phenylpyrazol-4-yl)ethanone;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carbonyl azide;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carboxylic acid;N-[3-(benzhydrylideneamino)-1-phenylpyrazol-4-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-[3-(benzhydrylideneamino)-1-phenylpyrazol-4-yl]ethanone;1-(3-bromo-1-phenylpyrazol-4-yl)ethanone;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethene;methane;methanol;phenylhydrazine
CID 160875590

Frequently Asked Questions

What is the IUPAC name of (Z)-2-acetylbut-2-enenitrile;1-(3-amino-1-phenylpyrazol-4-yl)ethanone;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carbonyl azide;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carboxylic acid;1-[3-(benzhydrylideneamino)-1-phenylpyrazol-4-yl]ethanone;1-(3-bromo-1-phenylpyrazol-4-yl)ethanone;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethene;methane;methanethiol;methanol;phenylhydrazine?
The IUPAC name of (Z)-2-acetylbut-2-enenitrile;1-(3-amino-1-phenylpyrazol-4-yl)ethanone;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carbonyl azide;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carboxylic acid;1-[3-(benzhydrylideneamino)-1-phenylpyrazol-4-yl]ethanone;1-(3-bromo-1-phenylpyrazol-4-yl)ethanone;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethene;methane;methanethiol;methanol;phenylhydrazine (CID 162068851) is (Z)-2-acetylbut-2-enenitrile;1-(3-amino-1-phenylpyrazol-4-yl)ethanone;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carbonyl azide;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carboxylic acid;1-[3-(benzhydrylideneamino)-1-phenylpyrazol-4-yl]ethanone;1-(3-bromo-1-phenylpyrazol-4-yl)ethanone;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethene;methane;methanethiol;methanol;phenylhydrazine.
What is the SMILES notation for (Z)-2-acetylbut-2-enenitrile;1-(3-amino-1-phenylpyrazol-4-yl)ethanone;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carbonyl azide;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carboxylic acid;1-[3-(benzhydrylideneamino)-1-phenylpyrazol-4-yl]ethanone;1-(3-bromo-1-phenylpyrazol-4-yl)ethanone;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethene;methane;methanethiol;methanol;phenylhydrazine?
The canonical SMILES for (Z)-2-acetylbut-2-enenitrile;1-(3-amino-1-phenylpyrazol-4-yl)ethanone;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carbonyl azide;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carboxylic acid;1-[3-(benzhydrylideneamino)-1-phenylpyrazol-4-yl]ethanone;1-(3-bromo-1-phenylpyrazol-4-yl)ethanone;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethene;methane;methanethiol;methanol;phenylhydrazine is C.C.C.C/C=C(/C#N)C(C)=O.C=C.CC(=O)c1cn(-c2ccccc2)nc1Br.CC(=O)c1cn(-c2ccccc2)nc1N.CC(=O)c1cn(-c2ccccc2)nc1N=C(c1ccccc1)c1ccccc1.CO.CS.NNc1ccccc1.O=C(O)c1cn(-c2ccccc2)nc1N=C(c1ccccc1)c1ccccc1.[N-]=[N+]=NC(=O)c1cn(-c2ccccc2)nc1N=C(c1ccccc1)c1ccccc1.c1cc2c(cn1)CNC2.
What is the InChIKey of (Z)-2-acetylbut-2-enenitrile;1-(3-amino-1-phenylpyrazol-4-yl)ethanone;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carbonyl azide;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carboxylic acid;1-[3-(benzhydrylideneamino)-1-phenylpyrazol-4-yl]ethanone;1-(3-bromo-1-phenylpyrazol-4-yl)ethanone;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethene;methane;methanethiol;methanol;phenylhydrazine?
The InChIKey is ZAUQQOMGCBVPPS-VBYAPTEZSA-N. The full InChI is InChI=1S/C24H19N3O.C23H16N6O.C23H17N3O2.C11H9BrN2O.C11H11N3O.C7H8N2.C6H8N2.C6H7NO.C2H4.CH4O.CH4S.3CH4/c1-18(28)22-17-27(21-15-9-4-10-16-21)26-24(22)25-23(19-11-5-2-6-12-19)20-13-7-3-8-14-20;24-28-26-23(30)20-16-29(19-14-8-3-9-15-19)27-22(20)25-21(17-10-4-1-5-11-17)18-12-6-2-7-13-18;27-23(28)20-16-26(19-14-8-3-9-15-19)25-22(20)24-21(17-10-4-1-5-11-17)18-12-6-2-7-13-18;2*1-8(15)10-7-14(13-11(10)12)9-5-3-2-4-6-9;1-2-8-4-7-5-9-3-6(1)7;7-8-6-4-2-1-3-5-6;1-3-6(4-7)5(2)8;3*1-2;;;/h2-17H,1H3;1-16H;1-16H,(H,27,28);2-7H,1H3;2-7H,1H3,(H2,12,13);1-2,4,9H,3,5H2;1-5,8H,7H2;3H,1-2H3;1-2H2;2*2H,1H3;3*1H4/b;;;;;;;6-3-;;;;;;.
What are the key properties of (Z)-2-acetylbut-2-enenitrile;1-(3-amino-1-phenylpyrazol-4-yl)ethanone;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carbonyl azide;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carboxylic acid;1-[3-(benzhydrylideneamino)-1-phenylpyrazol-4-yl]ethanone;1-(3-bromo-1-phenylpyrazol-4-yl)ethanone;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethene;methane;methanethiol;methanol;phenylhydrazine?
(Z)-2-acetylbut-2-enenitrile;1-(3-amino-1-phenylpyrazol-4-yl)ethanone;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carbonyl azide;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carboxylic acid;1-[3-(benzhydrylideneamino)-1-phenylpyrazol-4-yl]ethanone;1-(3-bromo-1-phenylpyrazol-4-yl)ethanone;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethene;methane;methanethiol;methanol;phenylhydrazine has a molecular weight of 2085.37 g/mol, XLogP of 25.54, 21 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-acetylbut-2-enenitrile;1-(3-amino-1-phenylpyrazol-4-yl)ethanone;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carbonyl azide;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carboxylic acid;1-[3-(benzhydrylideneamino)-1-phenylpyrazol-4-yl]ethanone;1-(3-bromo-1-phenylpyrazol-4-yl)ethanone;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethene;methane;methanethiol;methanol;phenylhydrazine is sourced from PubChem (CID 162068851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).