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

• ChemBase ID: 288543
• Molecular Formular: C6H4N4O2
• Molecular Mass: 164.12156
• Monoisotopic Mass: 164.03342539
• SMILES: O=[N+](c1cnc2[nH]ncc2c1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc2cn[nH]c2nc1
• InChI: InChI=1S/C6H4N4O2/c11-10(12)5-1-4-2-8-9-6(4)7-3-5/h1-3H,(H,7,8,9)
• InChIKey: RXLQRSOJODHPES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1H-pyrazolo[3,4-b]pyridine
• IUPAC Traditional name: 5-nitro-1H-pyrazolo[3,4-b]pyridine
• Synonyms: 5-Nitro-1H-pyrazolo[3,4-b]pyridine

Database IDs

• CAS Number: 63572-73-6
• PubChem SID: 180674074
• PubChem CID: 12352776

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.38588127
• LogD (pH = 7.4): 0.37225035
• Log P: 0.38608152
• Molar Refractivity: 40.1893 cm^3
• Polarizability: 15.030052 Å^3
• Polar Surface Area: 84.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.878981
• H Acceptors: 4

PROPERTIES

Product Information

• Purity: 95+%