4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzonitrile

C17H13N5O — CID 708168

IUPAC4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzonitrile
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc(C#N)cc1
InChIInChI=1S/C17H13N5O/c1-12-16(20-19-14-9-7-13(11-18)8-10-14)17(23)22(21-12)15-5-3-2-4-6-15/h2-10,21H,1H3/b20-19+
InChIKeyRITADZYZMXAKFV-FMQUCBEESA-N
MW303.33 g/mol
LogP3.76
Rot. Bonds3

About 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzonitrile

4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzonitrile (PubChem CID 708168) has the molecular formula C17H13N5O and a molecular weight of 303.33 g/mol. Its IUPAC name is 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzonitrile.

Molecular Properties

Compound Name4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzonitrile
PubChem CID708168
Molecular FormulaC17H13N5O
Molecular Weight303.33 g/mol
Exact Mass303.11
IUPAC Name4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzonitrile
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc(C#N)cc1
InChIInChI=1S/C17H13N5O/c1-12-16(20-19-14-9-7-13(11-18)8-10-14)17(23)22(21-12)15-5-3-2-4-6-15/h2-10,21H,1H3/b20-19+
InChIKeyRITADZYZMXAKFV-FMQUCBEESA-N
XLogP3.76
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzonitrile?
The IUPAC name of 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzonitrile (CID 708168) is 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzonitrile.
What is the SMILES notation for 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzonitrile?
The canonical SMILES for 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzonitrile is Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc(C#N)cc1.
What is the InChIKey of 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzonitrile?
The InChIKey is RITADZYZMXAKFV-FMQUCBEESA-N. The full InChI is InChI=1S/C17H13N5O/c1-12-16(20-19-14-9-7-13(11-18)8-10-14)17(23)22(21-12)15-5-3-2-4-6-15/h2-10,21H,1H3/b20-19+.
What are the key properties of 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzonitrile?
4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzonitrile has a molecular weight of 303.33 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzonitrile is sourced from PubChem (CID 708168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).