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

• ChemBase ID: 292334
• Molecular Formular: C6H5N3O
• Molecular Mass: 135.1234
• Monoisotopic Mass: 135.0432618
• SMILES: O=c1[nH][nH]c2c1ccnc2
• Canonical SMILES: O=c1[nH][nH]c2c1ccnc2
• InChI: InChI=1S/C6H5N3O/c10-6-4-1-2-7-3-5(4)8-9-6/h1-3H,(H2,8,9,10)
• InChIKey: OZMFSEBVEVMFJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 53975-70-5
• MDL Number: MFCD09056757
• PubChem SID: 180677865
• PubChem CID: 584578

CALCULATED PROPERTIES

• Acid pKa: 13.466349
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.38448957
• LogD (pH = 7.4): 0.385162
• Log P: 0.38517094
• Molar Refractivity: 36.6021 cm^3
• Polarizability: 12.722668 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%