3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonitrile

C21H14N6 — CID 135445508

IUPAC3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonitrile
SMILESN#C/C(=C\c1ccc[nH]1)c1nn(-c2ccccc2)c(-n2cccc2)c1C#N
InChIInChI=1S/C21H14N6/c22-14-16(13-17-7-6-10-24-17)20-19(15-23)21(26-11-4-5-12-26)27(25-20)18-8-2-1-3-9-18/h1-13,24H/b16-13+
InChIKeyGZGJOQZTSZFPDD-DTQAZKPQSA-N
MW350.39 g/mol
LogP3.93
Rot. Bonds4

About 3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonitrile

3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonitrile (PubChem CID 135445508) has the molecular formula C21H14N6 and a molecular weight of 350.39 g/mol. Its IUPAC name is 3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonitrile
PubChem CID135445508
Molecular FormulaC21H14N6
Molecular Weight350.39 g/mol
Exact Mass350.13
IUPAC Name3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonitrile
SMILESN#C/C(=C\c1ccc[nH]1)c1nn(-c2ccccc2)c(-n2cccc2)c1C#N
InChIInChI=1S/C21H14N6/c22-14-16(13-17-7-6-10-24-17)20-19(15-23)21(26-11-4-5-12-26)27(25-20)18-8-2-1-3-9-18/h1-13,24H/b16-13+
InChIKeyGZGJOQZTSZFPDD-DTQAZKPQSA-N
XLogP3.93
TPSA86.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

4-[4-(3,8,10-Triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]butanenitrile
CID 164619914
4-amino-6-[(1,4-dimethylpyrazol-3-yl)amino]-1-methyl-2-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[3,2-c]pyridine-3-carbonitrile
CID 166625233
4-amino-1-methyl-6-[(1-methylpyrazol-3-yl)amino]-2-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[3,2-c]pyridine-3-carbonitrile
CID 166630573
1-(3-methylphenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carbonitrile
CID 3725674
2-amino-4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
CID 56864978
5-[4-(3,8,10-Triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]pentanenitrile
CID 164613393
3-[(Z,3E)-1-cyano-3-(phenylhydrazinylidene)prop-1-enyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonitrile
CID 9582955
N-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]-1-pyridin-4-ylethanamine
CID 16284133
[3-methyl-1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methylamine
CID 45106360
6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile
CID 90918438
N-(4-fluorophenyl)-N'-{[3-methyl-1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}urea
CID 22580589
N-(2-fluorophenyl)-N'-{[3-methyl-1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}urea
CID 22580597

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonitrile?
The IUPAC name of 3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonitrile (CID 135445508) is 3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonitrile?
The canonical SMILES for 3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonitrile is N#C/C(=C\c1ccc[nH]1)c1nn(-c2ccccc2)c(-n2cccc2)c1C#N.
What is the InChIKey of 3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonitrile?
The InChIKey is GZGJOQZTSZFPDD-DTQAZKPQSA-N. The full InChI is InChI=1S/C21H14N6/c22-14-16(13-17-7-6-10-24-17)20-19(15-23)21(26-11-4-5-12-26)27(25-20)18-8-2-1-3-9-18/h1-13,24H/b16-13+.
What are the key properties of 3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonitrile?
3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonitrile has a molecular weight of 350.39 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 135445508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).