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

• ChemBase ID: 115599
• Molecular Formular: C15H13N3O3
• Molecular Mass: 283.28202
• Monoisotopic Mass: 283.09569129
• SMILES: c12c(c(cn(c2)CC)C(=O)O)nn(c1=O)c1ccccc1
• Canonical SMILES: CCn1cc(C(=O)O)c2c(c1)c(=O)n(n2)c1ccccc1
• InChI: InChI=1S/C15H13N3O3/c1-2-17-8-11-13(12(9-17)15(20)21)16-18(14(11)19)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,20,21)
• InChIKey: UBQDGFQSXWROPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986688
• PubChem SID: 162100348
• PubChem CID: 33677913

CALCULATED PROPERTIES

• Acid pKa: 3.9476078
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15583861
• LogD (pH = 7.4): -1.4723916
• Log P: 1.7162861
• Molar Refractivity: 76.7619 cm^3
• Polarizability: 28.556461 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.217

Product Information

• Purity: 95+%