3-(1-methyl-1H-pyrazol-5-yl)benzonitrile

• ChemBase ID: 75987
• Molecular Formular: C11H9N3
• Molecular Mass: 183.20926
• Monoisotopic Mass: 183.0796473
• SMILES: N#Cc1cc(ccc1)c1ccnn1C
• Canonical SMILES: N#Cc1cccc(c1)c1ccnn1C
• InChI: InChI=1S/C11H9N3/c1-14-11(5-6-13-14)10-4-2-3-9(7-10)8-12/h2-7H,1H3
• InChIKey: NEFOVTAGRMOIIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrazol-5-yl)benzonitrile
• IUPAC Traditional name: 3-(2-methylpyrazol-3-yl)benzonitrile
• Synonyms: 3-(1-methyl-1H-pyrazol-5-yl)benzonitrile; 3-(1-Methyl-1H-pyrazol-5-yl)benzonitrile 97%

Database IDs

• CAS Number: 179055-95-9
• MDL Number: MFCD09702401
• PubChem SID: 162040905
• PubChem CID: 10511671

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8243117
• LogD (pH = 7.4): 1.8244271
• Log P: 1.8244286
• Molar Refractivity: 65.6967 cm^3
• Polarizability: 21.706076 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-99°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%