2-(3,5-dimethyl-1H-pyrazol-1-yl)acetonitrile

• ChemBase ID: 33829
• Molecular Formular: C7H9N3
• Molecular Mass: 135.16646
• Monoisotopic Mass: 135.0796473
• SMILES: n1(nc(cc1C)C)CC#N
• Canonical SMILES: Cc1cc(nn1CC#N)C
• InChI: InChI=1S/C7H9N3/c1-6-5-7(2)10(9-6)4-3-8/h5H,4H2,1-2H3
• InChIKey: GNELIHKNMZMNLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-1-yl)acetonitrile
• IUPAC Traditional name: 2-(3,5-dimethylpyrazol-1-yl)acetonitrile
• Synonyms: (3,5-Dimethyl-1H-pyrazol-1-yl)acetonitrile

Database IDs

• CAS Number: 1134684-85-7
• MDL Number: MFCD09936069
• PubChem SID: 160997136
• PubChem CID: 24697324

CALCULATED PROPERTIES

• Acid pKa: 11.755527
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.26575306
• LogD (pH = 7.4): 0.26792243
• Log P: 0.26796955
• Molar Refractivity: 49.7665 cm^3
• Polarizability: 14.189233 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