3-iodo-1H-pyrazolo[3,4-c]pyridine

• ChemBase ID: 89618
• Molecular Formular: C6H4IN3
• Molecular Mass: 245.02053
• Monoisotopic Mass: 244.94499514
• SMILES: n1ccc2c(c1)[nH]nc2I
• Canonical SMILES: Ic1n[nH]c2c1ccnc2
• InChI: InChI=1S/C6H4IN3/c7-6-4-1-2-8-3-5(4)9-10-6/h1-3H,(H,9,10)
• InChIKey: BFJMHTOBRRZELQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-1H-pyrazolo[3,4-c]pyridine
• IUPAC Traditional name: 3-iodo-1H-pyrazolo[3,4-c]pyridine
• Synonyms: 3-Iodo-6-azaindazole; 3-Iodo-1H-pyrazolo[3,4-c]pyridine

Database IDs

• CAS Number: 1082040-63-8
• PubChem SID: 162076483
• PubChem CID: 53399429

CALCULATED PROPERTIES

• Acid pKa: 9.316564
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0390154
• LogD (pH = 7.4): 1.0350511
• Log P: 1.0401673
• Molar Refractivity: 46.9868 cm^3
• Polarizability: 18.992947 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon