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

• ChemBase ID: 115601
• Molecular Formular: C16H15N3O4
• Molecular Mass: 313.308
• Monoisotopic Mass: 313.10625598
• SMILES: c12c(c(cn(c2)CCOC)C(=O)O)nn(c1=O)c1ccccc1
• Canonical SMILES: COCCn1cc(C(=O)O)c2c(c1)c(=O)n(n2)c1ccccc1
• InChI: InChI=1S/C16H15N3O4/c1-23-8-7-18-9-12-14(13(10-18)16(21)22)17-19(15(12)20)11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,21,22)
• InChIKey: PAEXDKVIGGVXAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986690
• PubChem SID: 162100417
• PubChem CID: 33677920

CALCULATED PROPERTIES

• Acid pKa: 3.9198825
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.2743582
• LogD (pH = 7.4): -1.890876
• Log P: 1.3125026
• Molar Refractivity: 83.0568 cm^3
• Polarizability: 31.11511 Å^3
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.794

Product Information

• Purity: 95+%