3-iodo-1H-pyrazole-4-carbonitrile

• ChemBase ID: 292960
• Molecular Formular: C4H2IN3
• Molecular Mass: 218.98325
• Monoisotopic Mass: 218.92934508
• SMILES: Ic1n[nH]cc1C#N
• Canonical SMILES: Ic1n[nH]cc1C#N
• InChI: InChI=1S/C4H2IN3/c5-4-3(1-6)2-7-8-4/h2H,(H,7,8)
• InChIKey: JEISIEQLHQZCOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 827316-44-9
• PubChem SID: 180678491
• PubChem CID: 69554832

CALCULATED PROPERTIES

• Acid pKa: 12.262089
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0950574
• LogD (pH = 7.4): 1.0950521
• Log P: 1.0950581
• Molar Refractivity: 38.5376 cm^3
• Polarizability: 14.510443 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%