4-iodo-1H-pyrazole-5-carbonitrile

• ChemBase ID: 292789
• Molecular Formular: C4H2IN3
• Molecular Mass: 218.98325
• Monoisotopic Mass: 218.92934508
• SMILES: Ic1c([nH]nc1)C#N
• Canonical SMILES: Ic1cn[nH]c1C#N
• InChI: InChI=1S/C4H2IN3/c5-3-2-7-8-4(3)1-6/h2H,(H,7,8)
• InChIKey: NKOSKWRTXXRPCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1H-pyrazole-5-carbonitrile
• IUPAC Traditional name: 4-iodo-2H-pyrazole-3-carbonitrile
• Synonyms: 4-Iodo-1H-pyrazole-5-carbonitrile

Database IDs

• CAS Number: 1354703-91-5
• PubChem SID: 180678320
• PubChem CID: 60136599

CALCULATED PROPERTIES

• Acid pKa: 8.173915
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9815681
• LogD (pH = 7.4): 0.9167003
• Log P: 0.9824716
• Molar Refractivity: 38.707 cm^3
• Polarizability: 14.439668 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%