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

• ChemBase ID: 292333
• Molecular Formular: C6H5N3O
• Molecular Mass: 135.1234
• Monoisotopic Mass: 135.0432618
• SMILES: O=c1[nH][nH]c2c1nccc2
• Canonical SMILES: O=c1[nH][nH]c2c1nccc2
• InChI: InChI=1S/C6H5N3O/c10-6-5-4(8-9-6)2-1-3-7-5/h1-3H,(H2,8,9,10)
• InChIKey: XBVTWEMNKKHPEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51617-92-6
• PubChem SID: 180677864
• PubChem CID: 12213383

CALCULATED PROPERTIES

• Acid pKa: 12.837978
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.771017
• LogD (pH = 7.4): 0.7710198
• Log P: 0.77102125
• Molar Refractivity: 36.2301 cm^3
• Polarizability: 12.727707 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%