2-(1,5-dimethyl-1H-pyrazol-4-yl)acetonitrile

• ChemBase ID: 61408
• Molecular Formular: C7H9N3
• Molecular Mass: 135.16646
• Monoisotopic Mass: 135.0796473
• SMILES: n1(ncc(c1C)CC#N)C
• Canonical SMILES: Cc1c(CC#N)cnn1C
• InChI: InChI=1S/C7H9N3/c1-6-7(3-4-8)5-9-10(6)2/h5H,3H2,1-2H3
• InChIKey: MCSZASAYUGLBOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,5-dimethyl-1H-pyrazol-4-yl)acetonitrile
• IUPAC Traditional name: 2-(1,5-dimethylpyrazol-4-yl)acetonitrile
• Synonyms: (1,5-Dimethyl-1H-pyrazol-4-yl)acetonitrile

Database IDs

• MDL Number: MFCD18906267
• PubChem SID: 162027149
• PubChem CID: 56604363

CALCULATED PROPERTIES

• Acid pKa: 12.946184
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.2961216
• LogD (pH = 7.4): 0.29636005
• Log P: 0.29636437
• Molar Refractivity: 50.398 cm^3
• Polarizability: 14.186548 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