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

• ChemBase ID: 115322
• Molecular Formular: C17H12N4O
• Molecular Mass: 288.30338
• Monoisotopic Mass: 288.10111102
• SMILES: n1(c(=O)c2c([nH]1)nc(c1cnccc1)cc2)c1ccccc1
• Canonical SMILES: O=c1n([nH]c2c1ccc(n2)c1cccnc1)c1ccccc1
• InChI: InChI=1S/C17H12N4O/c22-17-14-8-9-15(12-5-4-10-18-11-12)19-16(14)20-21(17)13-6-2-1-3-7-13/h1-11H,(H,19,20)
• InChIKey: CRCIXDJLCAEINH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12205939
• PubChem SID: 162100010
• PubChem CID: 29129567

CALCULATED PROPERTIES

• Acid pKa: 8.301696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6534774
• LogD (pH = 7.4): 3.6260128
• Log P: 3.6766663
• Molar Refractivity: 84.1972 cm^3
• Polarizability: 32.512383 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.91553

Product Information

• Purity: 95+%