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

• ChemBase ID: 59132
• Molecular Formular: C6H7N3
• Molecular Mass: 121.13988
• Monoisotopic Mass: 121.06399724
• SMILES: n1cc(cn1CC#N)C
• Canonical SMILES: Cc1cn(nc1)CC#N
• InChI: InChI=1S/C6H7N3/c1-6-4-8-9(5-6)3-2-7/h4-5H,3H2,1H3
• InChIKey: LRPWERNNRZKVSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04969687
• PubChem SID: 162063895
• PubChem CID: 19620682

CALCULATED PROPERTIES

• Acid pKa: 11.72685
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.45036855
• LogD (pH = 7.4): 0.45043787
• Log P: 0.45045945
• Molar Refractivity: 45.0665 cm^3
• Polarizability: 12.433245 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