5-benzyl-3-oxo-2-phenyl-2H,3H,5H-pyrazolo[4,3-c]pyridine-7-carboxylic acid

• ChemBase ID: 115603
• Molecular Formular: C20H15N3O3
• Molecular Mass: 345.3514
• Monoisotopic Mass: 345.11134136
• SMILES: c12c(c(cn(c2)Cc2ccccc2)C(=O)O)nn(c1=O)c1ccccc1
• Canonical SMILES: OC(=O)c1cn(Cc2ccccc2)cc2c1nn(c2=O)c1ccccc1
• InChI: InChI=1S/C20H15N3O3/c24-19-16-12-22(11-14-7-3-1-4-8-14)13-17(20(25)26)18(16)21-23(19)15-9-5-2-6-10-15/h1-10,12-13H,11H2,(H,25,26)
• InChIKey: RTWAIJXGFAZNRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-3-oxo-2-phenyl-2H,3H,5H-pyrazolo[4,3-c]pyridine-7-carboxylic acid
• IUPAC Traditional name: 5-benzyl-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylic acid
• Synonyms: 5-benzyl-3-oxo-2-phenyl-3,5-dihydro-2H-pyrazolo[4,3-c]pyridine-7-carboxylic acid

Database IDs

• MDL Number: MFCD11986692
• PubChem SID: 162100786
• PubChem CID: 33677927

CALCULATED PROPERTIES

• Acid pKa: 4.0159163
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5893042
• LogD (pH = 7.4): -0.06617712
• Log P: 3.0839512
• Molar Refractivity: 96.6259 cm^3
• Polarizability: 36.27821 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.664

Product Information

• Purity: 95+%