2-methyl-6-phenyl-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one

• ChemBase ID: 115339
• Molecular Formular: C13H11N3O
• Molecular Mass: 225.24594
• Monoisotopic Mass: 225.09021199
• SMILES: c12c(c(=O)n([nH]1)C)ccc(n2)c1ccccc1
• Canonical SMILES: O=c1n(C)[nH]c2c1ccc(n2)c1ccccc1
• InChI: InChI=1S/C13H11N3O/c1-16-13(17)10-7-8-11(14-12(10)15-16)9-5-3-2-4-6-9/h2-8H,1H3,(H,14,15)
• InChIKey: NCEBJUMSANNVLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-phenyl-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one
• IUPAC Traditional name: 2-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridin-3-one
• Synonyms: 2-methyl-6-phenyl-1,2-dihydro-3H-pyrazolo[3,4-b]pyridin-3-one

Database IDs

• MDL Number: MFCD12401736
• PubChem SID: 162100119
• PubChem CID: 33676956

CALCULATED PROPERTIES

• Acid pKa: 11.094375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2348416
• LogD (pH = 7.4): 3.2362747
• Log P: 3.2363803
• Molar Refractivity: 66.5765 cm^3
• Polarizability: 25.468845 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.49453

Product Information

• Purity: 95+%