2-(1,3-dimethyl-1H-pyrazol-4-yl)acetonitrile

• ChemBase ID: 61407
• Molecular Formular: C7H9N3
• Molecular Mass: 135.16646
• Monoisotopic Mass: 135.0796473
• SMILES: n1(nc(c(c1)CC#N)C)C
• Canonical SMILES: Cc1nn(cc1CC#N)C
• InChI: InChI=1S/C7H9N3/c1-6-7(3-4-8)5-10(2)9-6/h5H,3H2,1-2H3
• InChIKey: NWHFTWDQSDQNBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dimethyl-1H-pyrazol-4-yl)acetonitrile
• IUPAC Traditional name: 2-(1,3-dimethylpyrazol-4-yl)acetonitrile
• Synonyms: (1,3-Dimethyl-1H-pyrazol-4-yl)acetonitrile

Database IDs

• MDL Number: MFCD19103662
• PubChem SID: 162027148
• PubChem CID: 56604364

CALCULATED PROPERTIES

• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 12.808693
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.22745667
• LogD (pH = 7.4): 0.22816242
• Log P: 0.2281732
• Molar Refractivity: 49.8398 cm^3
• Polarizability: 14.185126 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false