3-oxo-5-(oxolan-2-ylmethyl)-2-phenyl-2H,3H,5H-pyrazolo[4,3-c]pyridine-7-carboxylic acid

• ChemBase ID: 115605
• Molecular Formular: C18H17N3O4
• Molecular Mass: 339.34528
• Monoisotopic Mass: 339.12190604
• SMILES: c12c(c(cn(c2)CC2OCCC2)C(=O)O)nn(c1=O)c1ccccc1
• Canonical SMILES: OC(=O)c1cn(CC2CCCO2)cc2c1nn(c2=O)c1ccccc1
• InChI: InChI=1S/C18H17N3O4/c22-17-14-10-20(9-13-7-4-8-25-13)11-15(18(23)24)16(14)19-21(17)12-5-2-1-3-6-12/h1-3,5-6,10-11,13H,4,7-9H2,(H,23,24)
• InChIKey: XWULHOPDKBPQFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986694
• PubChem SID: 162100110
• PubChem CID: 44116767

CALCULATED PROPERTIES

• Acid pKa: 3.9475536
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.21776496
• LogD (pH = 7.4): -1.4105315
• Log P: 1.7780671
• Molar Refractivity: 90.268 cm^3
• Polarizability: 34.062817 Å^3
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.447

Product Information

• Purity: 95+%