2-(1-methyl-1H-pyrazol-4-yl)acetonitrile

• ChemBase ID: 61405
• Molecular Formular: C6H7N3
• Molecular Mass: 121.13988
• Monoisotopic Mass: 121.06399724
• SMILES: n1(ncc(c1)CC#N)C
• Canonical SMILES: N#CCc1cnn(c1)C
• InChI: InChI=1S/C6H7N3/c1-9-5-6(2-3-7)4-8-9/h4-5H,2H2,1H3
• InChIKey: OZAQPNNARZFABP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrazol-4-yl)acetonitrile
• IUPAC Traditional name: 2-(1-methylpyrazol-4-yl)acetonitrile
• Synonyms: (1-Methyl-1H-pyrazol-4-yl)acetonitrile

Database IDs

• CAS Number: 754159-15-4
• MDL Number: MFCD09924148
• PubChem SID: 162027146
• PubChem CID: 43154732

CALCULATED PROPERTIES

• Acid pKa: 12.842131
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.09672113
• LogD (pH = 7.4): 0.096800424
• Log P: 0.09680303
• Molar Refractivity: 45.2483 cm^3
• Polarizability: 12.427908 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false