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

• ChemBase ID: 45206
• Molecular Formular: C6H5N3O
• Molecular Mass: 135.1234
• Monoisotopic Mass: 135.0432618
• SMILES: c12c(=O)[nH][nH]c1nccc2
• Canonical SMILES: O=c1[nH][nH]c2c1cccn2
• InChI: InChI=1S/C6H5N3O/c10-6-4-2-1-3-7-5(4)8-9-6/h1-3H,(H2,7,8,9,10)
• InChIKey: RCCFHRZLFPMPNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one
• IUPAC Traditional name: 1H,2H-pyrazolo[3,4-b]pyridin-3-one
• Synonyms: 1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one; 1H-Pyrazolo[3,4-b]pyridin-3(2H)-one; 1,2-Dihydro-3H-pyrazolo[3,4-b]pyridin-3-one

Database IDs

• CAS Number: 2942-43-0
• MDL Number: MFCD03013435
• PubChem SID: 162049969
• PubChem CID: 420797

CALCULATED PROPERTIES

• Acid pKa: 11.364294
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.95837927
• LogD (pH = 7.4): 0.97930723
• Log P: 0.9796285
• Molar Refractivity: 36.9156 cm^3
• Polarizability: 12.723534 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236 °C; 234-236°C; 260 - 262°C
• Hydrophobicity(logP): 0.032

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%