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

• ChemBase ID: 115369
• Molecular Formular: C18H12ClN3O
• Molecular Mass: 321.76038
• Monoisotopic Mass: 321.0668897
• SMILES: n1(c(=O)c2c([nH]1)nc(c1ccc(cc1)Cl)cc2)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)c1ccc2c(n1)[nH]n(c2=O)c1ccccc1
• InChI: InChI=1S/C18H12ClN3O/c19-13-8-6-12(7-9-13)16-11-10-15-17(20-16)21-22(18(15)23)14-4-2-1-3-5-14/h1-11H,(H,20,21)
• InChIKey: ZLEWFSDEZQLSHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08532320
• PubChem SID: 162100801
• PubChem CID: 16762044

CALCULATED PROPERTIES

• Acid pKa: 8.345387
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.4961805
• LogD (pH = 7.4): 5.452539
• Log P: 5.4983835
• Molar Refractivity: 91.1589 cm^3
• Polarizability: 35.258347 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Partition Coefficient: 4.74053

Product Information

• Purity: 95+%