4-{[1-methyl-3-(phenylcarbamoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzoic acid

• ChemBase ID: 55894
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: C1CN(Cc2c1n(nc2C(=O)Nc1ccccc1)C)Cc1ccc(cc1)C(=O)O
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccc(cc1)C(=O)O)C)Nc1ccccc1
• InChI: InChI=1S/C22H22N4O3/c1-25-19-11-12-26(13-15-7-9-16(10-8-15)22(28)29)14-18(19)20(24-25)21(27)23-17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H,23,27)(H,28,29)
• InChIKey: FHLPYIJCVKQPRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-methyl-3-(phenylcarbamoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[1-methyl-3-(phenylcarbamoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzoic acid
• Synonyms: 4-{[3-(Anilinocarbonyl)-1-methyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzoic acid

Database IDs

• MDL Number: MFCD12028369
• PubChem SID: 162060657
• PubChem CID: 25220741

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.010918869
• Log P: 0.32062677
• Molar Refractivity: 123.8319 cm^3
• Polarizability: 41.518284 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.6930187
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.32808742

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false