1H-pyrazole-3-carbonitrile

• ChemBase ID: 53058
• Molecular Formular: C4H3N3
• Molecular Mass: 93.08672
• Monoisotopic Mass: 93.03269711
• SMILES: n1c(cc[nH]1)C#N
• Canonical SMILES: c1c[nH]nc1C#N
• InChI: InChI=1S/C4H3N3/c5-3-4-1-2-6-7-4/h1-2H,(H,6,7)
• InChIKey: YMJLEPMVGQBLHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazole-3-carbonitrile
• IUPAC Traditional name: 1H-pyrazole-3-carbonitrile
• Synonyms: 1H-Pyrazole-3-carbonitrile

Database IDs

• CAS Number: 36650-74-5
• MDL Number: MFCD08669496
• PubChem SID: 162057821
• PubChem CID: 12921228

CALCULATED PROPERTIES

• Acid pKa: 13.673412
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5193745
• LogD (pH = 7.4): 0.51937604
• Log P: 0.51937634
• Molar Refractivity: 25.095 cm^3
• Polarizability: 8.995509 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%