3-(1-methyl-1H-pyrazol-3-yl)benzonitrile

• ChemBase ID: 90560
• Molecular Formular: C11H9N3
• Molecular Mass: 183.20926
• Monoisotopic Mass: 183.0796473
• SMILES: N#Cc1cc(ccc1)c1nn(cc1)C
• Canonical SMILES: N#Cc1cccc(c1)c1ccn(n1)C
• InChI: InChI=1S/C11H9N3/c1-14-6-5-11(13-14)10-4-2-3-9(7-10)8-12/h2-7H,1H3
• InChIKey: FLALRGXSUSNEAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrazol-3-yl)benzonitrile
• IUPAC Traditional name: 3-(1-methylpyrazol-3-yl)benzonitrile
• Synonyms: 3-(1-Methyl-1H-pyrazol-3-yl)benzonitrile 95%; 3-(1-methyl-1H-pyrazol-3-yl)benzonitrile

Database IDs

• CAS Number: 207909-05-5
• MDL Number: MFCD09065009
• PubChem SID: 162077357
• PubChem CID: 10655058

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2901616
• LogD (pH = 7.4): 2.2902763
• Log P: 2.2902777
• Molar Refractivity: 65.4472 cm^3
• Polarizability: 21.713545 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-97°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%