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

• ChemBase ID: 271641
• Molecular Formular: C7H7N3O2
• Molecular Mass: 165.14938
• Monoisotopic Mass: 165.05382648
• SMILES: c1(=O)c2c(n([nH]1)C)nccc2O
• Canonical SMILES: Oc1ccnc2c1c(=O)[nH]n2C
• InChI: InChI=1S/C7H7N3O2/c1-10-6-5(7(12)9-10)4(11)2-3-8-6/h2-3H,1H3,(H,8,11)(H,9,12)
• InChIKey: YDYTWQBSACHSPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-methyl-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one
• IUPAC Traditional name: 4-hydroxy-1-methyl-2H-pyrazolo[3,4-b]pyridin-3-one
• Synonyms: 4-hydroxy-1-methyl-1,2-dihydro-3H-pyrazolo[3,4-b]pyridin-3-one

Database IDs

• MDL Number: MFCD18089401
• PubChem SID: 164327551
• PubChem CID: 50989022

CALCULATED PROPERTIES

• Acid pKa: 7.6497054
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7200939
• LogD (pH = 7.4): 0.5548367
• Log P: 0.7229793
• Molar Refractivity: 52.7018 cm^3
• Polarizability: 15.212955 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 327 - 329°C
• Hydrophobicity(logP): -1.772

Product Information

• Purity: 95%