3-nitro-1H-pyrazolo[3,4-b]pyridine

• ChemBase ID: 288806
• Molecular Formular: C6H4N4O2
• Molecular Mass: 164.12156
• Monoisotopic Mass: 164.03342539
• SMILES: O=[N+](c1n[nH]c2ncccc12)[O-]
• Canonical SMILES: [O-][N+](=O)c1n[nH]c2c1cccn2
• InChI: InChI=1S/C6H4N4O2/c11-10(12)6-4-2-1-3-7-5(4)8-9-6/h1-3H,(H,7,8,9)
• InChIKey: BAUHQAOOAIVBTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-1H-pyrazolo[3,4-b]pyridine
• IUPAC Traditional name: 3-nitro-1H-pyrazolo[3,4-b]pyridine
• Synonyms: 3-Nitro-1H-pyrazolo[3,4-b]pyridine

Database IDs

• CAS Number: 116855-00-6
• PubChem SID: 180674337
• PubChem CID: 14140170

CALCULATED PROPERTIES

• Acid pKa: 11.847676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9805378
• LogD (pH = 7.4): 0.9805239
• Log P: 0.980539
• Molar Refractivity: 40.5028 cm^3
• Polarizability: 15.045942 Å^3
• Polar Surface Area: 84.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%