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

C22H19N5 — CID 5286605

IUPAC5-amino-3-[(Z)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESCC(C)c1ccc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)cc1
InChIInChI=1S/C22H19N5/c1-15(2)17-10-8-16(9-11-17)12-18(13-23)21-20(14-24)22(25)27(26-21)19-6-4-3-5-7-19/h3-12,15H,25H2,1-2H3/b18-12+
InChIKeyJSLZGOPWQNELJQ-LDADJPATSA-N
MW353.43 g/mol
LogP4.51
Rot. Bonds4

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

5-amino-3-[(Z)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 5286605) has the molecular formula C22H19N5 and a molecular weight of 353.43 g/mol. Its IUPAC name is 5-amino-3-[(Z)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile
PubChem CID5286605
Molecular FormulaC22H19N5
Molecular Weight353.43 g/mol
Exact Mass353.16
IUPAC Name5-amino-3-[(Z)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESCC(C)c1ccc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)cc1
InChIInChI=1S/C22H19N5/c1-15(2)17-10-8-16(9-11-17)12-18(13-23)21-20(14-24)22(25)27(26-21)19-6-4-3-5-7-19/h3-12,15H,25H2,1-2H3/b18-12+
InChIKeyJSLZGOPWQNELJQ-LDADJPATSA-N
XLogP4.51
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 54.51
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
1-tert-butyl-3-methyl-4-phenyl-1H-pyrazol-5-amine
CID 778073
3-Methyl-1,4-diphenyl-1H-pyrazol-5-amine
CID 619285
5-Amino-4-cyano-1-phenyl-1H-pyrazole-3-acetonitrile
CID 81585
1,3-Diphenyl-1H-pyrazol-5-amine
CID 199969
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
1H-Pyrazol-5-amine, 3-methyl-1-(4-methylphenyl)-
CID 112855
3-methyl-1-(4-nitrophenyl)-4-phenyl-1H-pyrazol-5-amine
CID 1263645

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile (CID 5286605) is 5-amino-3-[(Z)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile is CC(C)c1ccc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)cc1.
What is the InChIKey of 5-amino-3-[(Z)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is JSLZGOPWQNELJQ-LDADJPATSA-N. The full InChI is InChI=1S/C22H19N5/c1-15(2)17-10-8-16(9-11-17)12-18(13-23)21-20(14-24)22(25)27(26-21)19-6-4-3-5-7-19/h3-12,15H,25H2,1-2H3/b18-12+.
What are the key properties of 5-amino-3-[(Z)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile?
5-amino-3-[(Z)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 353.43 g/mol, XLogP of 4.51, 4 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-propan-2-ylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 5286605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).