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

• ChemBase ID: 61406
• Molecular Formular: C7H9N3
• Molecular Mass: 135.16646
• Monoisotopic Mass: 135.0796473
• SMILES: n1(ncc(c1)CC#N)CC
• Canonical SMILES: N#CCc1cnn(c1)CC
• InChI: InChI=1S/C7H9N3/c1-2-10-6-7(3-4-8)5-9-10/h5-6H,2-3H2,1H3
• InChIKey: MDLILOGEFQBDLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethyl-1H-pyrazol-4-yl)acetonitrile
• IUPAC Traditional name: 2-(1-ethylpyrazol-4-yl)acetonitrile
• Synonyms: (1-Ethyl-1H-pyrazol-4-yl)acetonitrile

Database IDs

• MDL Number: MFCD16685607
• PubChem SID: 162027147
• PubChem CID: 56604365

CALCULATED PROPERTIES

• Acid pKa: 12.827183
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.45353433
• LogD (pH = 7.4): 0.4536084
• Log P: 0.453611
• Molar Refractivity: 49.9969 cm^3
• Polarizability: 14.263511 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false