5-amino-3-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile

C20H15N5 — CID 5340178

IUPAC5-amino-3-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESCc1ccc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)cc1
InChIInChI=1S/C20H15N5/c1-14-7-9-15(10-8-14)11-16(12-21)19-18(13-22)20(23)25(24-19)17-5-3-2-4-6-17/h2-11H,23H2,1H3/b16-11+
InChIKeyCOCRNTYWWLPPGR-LFIBNONCSA-N
MW325.38 g/mol
LogP3.70
Rot. Bonds3

About 5-amino-3-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile

5-amino-3-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 5340178) has the molecular formula C20H15N5 and a molecular weight of 325.38 g/mol. Its IUPAC name is 5-amino-3-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile
PubChem CID5340178
Molecular FormulaC20H15N5
Molecular Weight325.38 g/mol
Exact Mass325.13
IUPAC Name5-amino-3-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESCc1ccc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)cc1
InChIInChI=1S/C20H15N5/c1-14-7-9-15(10-8-14)11-16(12-21)19-18(13-22)20(23)25(24-19)17-5-3-2-4-6-17/h2-11H,23H2,1H3/b16-11+
InChIKeyCOCRNTYWWLPPGR-LFIBNONCSA-N
XLogP3.70
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 53.70
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

Pyrazole, 5-amino-3-(p-aminophenyl)-1-phenyl-
CID 202779
3-Methyl-1-(2-methylphenyl)-1H-pyrazol-5-amine
CID 775688
3-Methyl-1,4-diphenyl-1H-pyrazol-5-amine
CID 619285
2-Phenyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-amine
CID 7130757
5-Amino-4-cyano-1-phenyl-1H-pyrazole-3-acetonitrile
CID 81585
1,3-Diphenyl-1H-pyrazol-5-amine
CID 199969
3-tert-butyl-1-phenyl-1H-pyrazol-5-amine
CID 770634
1-(4-Fluorophenyl)-3-(4-methylphenyl)-1H-pyrazol-5-amine
CID 1478026
3-(3-Methylphenyl)-1-phenyl-1H-pyrazol-5-ylamine
CID 2060622
3-(4-ethylphenyl)-1-phenyl-1H-pyrazol-5-amine
CID 2517678
3-methyl-1-(3-methylphenyl)-1H-pyrazol-5-amine
CID 936840
5-Amino-1-(p-tolyl)pyrazole-4-carbonitrile
CID 2800424

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile (CID 5340178) is 5-amino-3-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile is Cc1ccc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)cc1.
What is the InChIKey of 5-amino-3-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is COCRNTYWWLPPGR-LFIBNONCSA-N. The full InChI is InChI=1S/C20H15N5/c1-14-7-9-15(10-8-14)11-16(12-21)19-18(13-22)20(23)25(24-19)17-5-3-2-4-6-17/h2-11H,23H2,1H3/b16-11+.
What are the key properties of 5-amino-3-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile?
5-amino-3-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 325.38 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 5340178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).