1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxylic acid

• ChemBase ID: 289902
• Molecular Formular: C25H24N4O5
• Molecular Mass: 460.48186
• Monoisotopic Mass: 460.17466989
• SMILES: O=C(c1nn(c2ccc(OC)cc2)c2c1CCN(c1ccc(N3C(=O)CCCC3)cc1)C2=O)O
• Canonical SMILES: COc1ccc(cc1)n1nc(c2c1C(=O)N(CC2)c1ccc(cc1)N1CCCCC1=O)C(=O)O
• InChI: InChI=1S/C25H24N4O5/c1-34-19-11-9-18(10-12-19)29-23-20(22(26-29)25(32)33)13-15-28(24(23)31)17-7-5-16(6-8-17)27-14-3-2-4-21(27)30/h5-12H,2-4,13-15H2,1H3,(H,32,33)
• InChIKey: PPUHOTDYJQGTAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4H,5H-pyrazolo[3,4-c]pyridine-3-carboxylic acid
• Synonyms: 1-(4-Methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylic acid

Database IDs

• CAS Number: 503614-92-4
• PubChem SID: 180675433
• PubChem CID: 22240440

CALCULATED PROPERTIES

• Acid pKa: 3.119078
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.28106967
• LogD (pH = 7.4): -0.8246166
• Log P: 2.6340148
• Molar Refractivity: 125.0788 cm^3
• Polarizability: 47.528687 Å^3
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%