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

• ChemBase ID: 292365
• Molecular Formular: C7H6N4O2
• Molecular Mass: 178.14814
• Monoisotopic Mass: 178.04907545
• SMILES: Cn1ncc2cc(cnc12)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc2c(c1)cnn2C
• InChI: InChI=1S/C7H6N4O2/c1-10-7-5(3-9-10)2-6(4-8-7)11(12)13/h2-4H,1H3
• InChIKey: PUFQBMIGLAWOCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 98157-49-4
• PubChem SID: 180677896
• PubChem CID: 13371320

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5097426
• LogD (pH = 7.4): 0.5097574
• Log P: 0.5097576
• Molar Refractivity: 55.4053 cm^3
• Polarizability: 16.777353 Å^3
• Polar Surface Area: 73.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%