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

• ChemBase ID: 115598
• Molecular Formular: C14H11N3O3
• Molecular Mass: 269.25544
• Monoisotopic Mass: 269.08004123
• SMILES: c12c(c(cn(c2)C)C(=O)O)nn(c1=O)c1ccccc1
• Canonical SMILES: Cn1cc(C(=O)O)c2c(c1)c(=O)n(n2)c1ccccc1
• InChI: InChI=1S/C14H11N3O3/c1-16-7-10-12(11(8-16)14(19)20)15-17(13(10)18)9-5-3-2-4-6-9/h2-8H,1H3,(H,19,20)
• InChIKey: ICXPWRPSTSMGOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986687
• PubChem SID: 162100347
• PubChem CID: 33677909

CALCULATED PROPERTIES

• Acid pKa: 3.8734362
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2722133
• LogD (pH = 7.4): -1.8678286
• Log P: 1.3594781
• Molar Refractivity: 72.0133 cm^3
• Polarizability: 26.723803 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.876

Product Information

• Purity: 95+%