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

C18H15N5O — CID 948391

IUPAC2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile
SMILESCc1ccc(-n2[nH]c(C)c(/N=N/c3ccccc3C#N)c2=O)cc1
InChIInChI=1S/C18H15N5O/c1-12-7-9-15(10-8-12)23-18(24)17(13(2)22-23)21-20-16-6-4-3-5-14(16)11-19/h3-10,22H,1-2H3/b21-20+
InChIKeyFUTHLOLUAGQVBE-QZQOTICOSA-N
MW317.35 g/mol
LogP4.07
Rot. Bonds3

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

2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile (PubChem CID 948391) has the molecular formula C18H15N5O and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile
PubChem CID948391
Molecular FormulaC18H15N5O
Molecular Weight317.35 g/mol
Exact Mass317.13
IUPAC Name2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile
SMILESCc1ccc(-n2[nH]c(C)c(/N=N/c3ccccc3C#N)c2=O)cc1
InChIInChI=1S/C18H15N5O/c1-12-7-9-15(10-8-12)23-18(24)17(13(2)22-23)21-20-16-6-4-3-5-14(16)11-19/h3-10,22H,1-2H3/b21-20+
InChIKeyFUTHLOLUAGQVBE-QZQOTICOSA-N
XLogP4.07
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 54.07
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile?
The IUPAC name of 2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile (CID 948391) is 2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile.
What is the SMILES notation for 2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile?
The canonical SMILES for 2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile is Cc1ccc(-n2[nH]c(C)c(/N=N/c3ccccc3C#N)c2=O)cc1.
What is the InChIKey of 2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile?
The InChIKey is FUTHLOLUAGQVBE-QZQOTICOSA-N. The full InChI is InChI=1S/C18H15N5O/c1-12-7-9-15(10-8-12)23-18(24)17(13(2)22-23)21-20-16-6-4-3-5-14(16)11-19/h3-10,22H,1-2H3/b21-20+.
What are the key properties of 2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile?
2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile has a molecular weight of 317.35 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile is sourced from PubChem (CID 948391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).