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

• ChemBase ID: 115602
• Molecular Formular: C17H17N3O4
• Molecular Mass: 327.33458
• Monoisotopic Mass: 327.12190604
• SMILES: c12c(c(cn(c2)CCCOC)C(=O)O)nn(c1=O)c1ccccc1
• Canonical SMILES: COCCCn1cc(C(=O)O)c2c(c1)c(=O)n(n2)c1ccccc1
• InChI: InChI=1S/C17H17N3O4/c1-24-9-5-8-19-10-13-15(14(11-19)17(22)23)18-20(16(13)21)12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,22,23)
• InChIKey: PZWKYBQHKYFGJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986691
• PubChem SID: 162101341
• PubChem CID: 33677924

CALCULATED PROPERTIES

• Acid pKa: 3.9827344
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.15457176
• LogD (pH = 7.4): -1.7969785
• Log P: 1.3724624
• Molar Refractivity: 87.9222 cm^3
• Polarizability: 32.94676 Å^3
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.236

Product Information

• Purity: 95+%