5-nitro-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one

• ChemBase ID: 275499
• Molecular Formular: C6H4N4O3
• Molecular Mass: 180.12096
• Monoisotopic Mass: 180.02834001
• SMILES: c12c(=O)[nH][nH]c1ncc([N+](=O)[O-])c2
• Canonical SMILES: O=c1[nH][nH]c2c1cc(cn2)[N+](=O)[O-]
• InChI: InChI=1S/C6H4N4O3/c11-6-4-1-3(10(12)13)2-7-5(4)8-9-6/h1-2H,(H2,7,8,9,11)
• InChIKey: RNBOURUUSIHRIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one
• IUPAC Traditional name: 5-nitro-1H,2H-pyrazolo[3,4-b]pyridin-3-one
• Synonyms: 5-nitro-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one

Database IDs

• MDL Number: MFCD18917374
• PubChem SID: 164331409
• PubChem CID: 54593705

CALCULATED PROPERTIES

• Acid pKa: 10.038945
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9196
• LogD (pH = 7.4): 0.91863483
• Log P: 0.91961265
• Molar Refractivity: 44.2403 cm^3
• Polarizability: 14.791989 Å^3
• Polar Surface Area: 99.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.045

Product Information

• Purity: 95%