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

• ChemBase ID: 285116
• Molecular Formular: C7H6N4O2
• Molecular Mass: 178.14814
• Monoisotopic Mass: 178.04907545
• SMILES: [N+](=O)(c1cc2c([nH]nc2C)nc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc2c(C)n[nH]c2nc1
• InChI: InChI=1S/C7H6N4O2/c1-4-6-2-5(11(12)13)3-8-7(6)10-9-4/h2-3H,1H3,(H,8,9,10)
• InChIKey: VHUAFDKORZHXOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11707244
• PubChem SID: 180670647
• PubChem CID: 13371319

CALCULATED PROPERTIES

• Acid pKa: 9.928767
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.51722616
• LogD (pH = 7.4): 0.51619464
• Log P: 0.5174517
• Molar Refractivity: 45.785 cm^3
• Polarizability: 16.777573 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.016

Product Information

• Purity: 95%