4-[3,5-dimethyl-4-[(4-methylphenyl)diazenyl]pyrazol-1-yl]benzonitrile

C19H17N5 — CID 139069713

IUPAC4-[3,5-dimethyl-4-[(4-methylphenyl)diazenyl]pyrazol-1-yl]benzonitrile
SMILESCc1ccc(/N=N/c2c(C)nn(-c3ccc(C#N)cc3)c2C)cc1
InChIInChI=1S/C19H17N5/c1-13-4-8-17(9-5-13)21-22-19-14(2)23-24(15(19)3)18-10-6-16(12-20)7-11-18/h4-11H,1-3H3/b22-21+
InChIKeyYFDVCHTVYJLLSB-QURGRASLSA-N
MW315.38 g/mol
LogP5.08
Rot. Bonds3

About 4-[3,5-dimethyl-4-[(4-methylphenyl)diazenyl]pyrazol-1-yl]benzonitrile

4-[3,5-dimethyl-4-[(4-methylphenyl)diazenyl]pyrazol-1-yl]benzonitrile (PubChem CID 139069713) has the molecular formula C19H17N5 and a molecular weight of 315.38 g/mol. Its IUPAC name is 4-[3,5-dimethyl-4-[(4-methylphenyl)diazenyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3,5-dimethyl-4-[(4-methylphenyl)diazenyl]pyrazol-1-yl]benzonitrile
PubChem CID139069713
Molecular FormulaC19H17N5
Molecular Weight315.38 g/mol
Exact Mass315.15
IUPAC Name4-[3,5-dimethyl-4-[(4-methylphenyl)diazenyl]pyrazol-1-yl]benzonitrile
SMILESCc1ccc(/N=N/c2c(C)nn(-c3ccc(C#N)cc3)c2C)cc1
InChIInChI=1S/C19H17N5/c1-13-4-8-17(9-5-13)21-22-19-14(2)23-24(15(19)3)18-10-6-16(12-20)7-11-18/h4-11H,1-3H3/b22-21+
InChIKeyYFDVCHTVYJLLSB-QURGRASLSA-N
XLogP5.08
TPSA66.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.38
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dimethyl-4-[(4-methylphenyl)diazenyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[3,5-dimethyl-4-[(4-methylphenyl)diazenyl]pyrazol-1-yl]benzonitrile (CID 139069713) is 4-[3,5-dimethyl-4-[(4-methylphenyl)diazenyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3,5-dimethyl-4-[(4-methylphenyl)diazenyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[3,5-dimethyl-4-[(4-methylphenyl)diazenyl]pyrazol-1-yl]benzonitrile is Cc1ccc(/N=N/c2c(C)nn(-c3ccc(C#N)cc3)c2C)cc1.
What is the InChIKey of 4-[3,5-dimethyl-4-[(4-methylphenyl)diazenyl]pyrazol-1-yl]benzonitrile?
The InChIKey is YFDVCHTVYJLLSB-QURGRASLSA-N. The full InChI is InChI=1S/C19H17N5/c1-13-4-8-17(9-5-13)21-22-19-14(2)23-24(15(19)3)18-10-6-16(12-20)7-11-18/h4-11H,1-3H3/b22-21+.
What are the key properties of 4-[3,5-dimethyl-4-[(4-methylphenyl)diazenyl]pyrazol-1-yl]benzonitrile?
4-[3,5-dimethyl-4-[(4-methylphenyl)diazenyl]pyrazol-1-yl]benzonitrile has a molecular weight of 315.38 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dimethyl-4-[(4-methylphenyl)diazenyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 139069713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).