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

• ChemBase ID: 55892
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: C1CN(Cc2c1n(nc2C(=O)N1CCCC1)C)Cc1ccc(cc1)C(=O)O
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccc(cc1)C(=O)O)C)N1CCCC1
• InChI: InChI=1S/C20H24N4O3/c1-22-17-8-11-23(12-14-4-6-15(7-5-14)20(26)27)13-16(17)18(21-22)19(25)24-9-2-3-10-24/h4-7H,2-3,8-13H2,1H3,(H,26,27)
• InChIKey: UNPSWPMSEJJPIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028331
• PubChem SID: 162060655
• PubChem CID: 25220707

CALCULATED PROPERTIES

• Acid pKa: 3.7000227
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0499725
• LogD (pH = 7.4): -1.3854653
• Log P: -1.0572085
• Molar Refractivity: 114.7112 cm^3
• Polarizability: 38.398396 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false