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

• ChemBase ID: 55891
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: C1CN(Cc2c1n(nc2C(=O)NCc1cccc(c1)C)C)C(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)N1CCc2c(C1)c(nn2C)C(=O)NCc1cccc(c1)C
• InChI: InChI=1S/C20H24N4O4/c1-13-4-3-5-14(10-13)11-21-20(28)19-15-12-24(17(25)6-7-18(26)27)9-8-16(15)23(2)22-19/h3-5,10H,6-9,11-12H2,1-2H3,(H,21,28)(H,26,27)
• InChIKey: JQILLRBVNNXVIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-3-{[(3-methylphenyl)methyl]carbamoyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(1-methyl-3-{[(3-methylphenyl)methyl]carbamoyl}-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl)-4-oxobutanoic acid
• Synonyms: 4-(1-Methyl-3-{[(3-methylbenzyl)amino]carbonyl}-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD12028311
• PubChem SID: 162060654
• PubChem CID: 25220686

CALCULATED PROPERTIES

• Acid pKa: 3.5611033
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1094636
• LogD (pH = 7.4): -2.5327501
• Log P: 0.8235091
• Molar Refractivity: 115.223 cm^3
• Polarizability: 38.87811 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false