6-(4-chlorophenyl)-2-methyl-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one

• ChemBase ID: 115338
• Molecular Formular: C13H10ClN3O
• Molecular Mass: 259.691
• Monoisotopic Mass: 259.05123964
• SMILES: c12c(c(=O)n([nH]1)C)ccc(n2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1ccc2c(n1)[nH]n(c2=O)C
• InChI: InChI=1S/C13H10ClN3O/c1-17-13(18)10-6-7-11(15-12(10)16-17)8-2-4-9(14)5-3-8/h2-7H,1H3,(H,15,16)
• InChIKey: MOFDYCUZUBTJRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12401735
• PubChem SID: 162100013
• PubChem CID: 33676951

CALCULATED PROPERTIES

• Acid pKa: 11.094461
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.838904
• LogD (pH = 7.4): 3.8403196
• Log P: 3.840425
• Molar Refractivity: 71.3813 cm^3
• Polarizability: 27.321932 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.08653

Product Information

• Purity: 95+%