2-(1H-pyrazol-3-yl)acetonitrile

• ChemBase ID: 806595
• Molecular Formular: C5H5N3
• Molecular Mass: 107.1133
• Monoisotopic Mass: 107.04834718
• SMILES: C(C#N)c1n[nH]cc1
• Canonical SMILES: C(c1cc[nH]n1)C#N
• InChI: InChI=1S/C5H5N3/c6-3-1-5-2-4-7-8-5/h2,4H,1H2,(H,7,8)
• InChIKey: IGBOXGVHHSLXPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-3-yl)acetonitrile
• IUPAC Traditional name: 2-(1H-pyrazol-3-yl)acetonitrile
• Synonyms: 2-(1H-PYRAZOL-3-YL)ACETONITRILE

Database IDs

• CAS Number: 135237-01-3

CALCULATED PROPERTIES

• Acid pKa: 11.852722
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3589168
• LogD (pH = 7.4): 0.35896122
• Log P: 0.3589773
• Molar Refractivity: 29.6603 cm^3
• Polarizability: 10.673747 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%