2-(trimethyl-1H-pyrazol-1-yl)acetonitrile

• ChemBase ID: 33839
• Molecular Formular: C8H11N3
• Molecular Mass: 149.19304
• Monoisotopic Mass: 149.09529737
• SMILES: n1(nc(c(c1C)C)C)CC#N
• Canonical SMILES: N#CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C8H11N3/c1-6-7(2)10-11(5-4-9)8(6)3/h5H2,1-3H3
• InChIKey: HVBKGGRSRZGILP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trimethyl-1H-pyrazol-1-yl)acetonitrile
• IUPAC Traditional name: 2-(trimethylpyrazol-1-yl)acetonitrile
• Synonyms: (3,4,5-Trimethyl-1H-pyrazol-1-yl)acetonitrile

Database IDs

• CAS Number: 1170293-23-8
• MDL Number: MFCD12026945
• PubChem SID: 160997146
• PubChem CID: 25219371

CALCULATED PROPERTIES

• Acid pKa: 11.847304
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.77940685
• LogD (pH = 7.4): 0.78135043
• Log P: 0.7813909
• Molar Refractivity: 54.8077 cm^3
• Polarizability: 15.950147 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