1H-pyrazole-4-carbonitrile

• ChemBase ID: 66756
• Molecular Formular: C4H3N3
• Molecular Mass: 93.08672
• Monoisotopic Mass: 93.03269711
• SMILES: [nH]1ncc(c1)C#N
• Canonical SMILES: N#Cc1c[nH]nc1
• InChI: InChI=1S/C4H3N3/c5-1-4-2-6-7-3-4/h2-3H,(H,6,7)
• InChIKey: NUGZBVBZIDWZAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 4-cyanopyrazole
• Synonyms: 4-Cyano-1H-pyrazole; 1H-Pyrazole-4-carbonitrile; 4-Cyanopyrazole

Database IDs

• CAS Number: 31108-57-3
• MDL Number: MFCD00040250
• PubChem SID: 162032492
• PubChem CID: 564449

CALCULATED PROPERTIES

• Acid pKa: 12.678455
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.13350879
• LogD (pH = 7.4): 0.13352351
• Log P: 0.133526
• Molar Refractivity: 25.467 cm^3
• Polarizability: 8.991603 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• TSCA Listed: false

Product Information

• Purity: 95+%