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

• ChemBase ID: 55890
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C1CN(Cc2c1n(nc2C(=O)N1CCCCC1)C)Cc1ccc(cc1)C(=O)O
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccc(cc1)C(=O)O)C)N1CCCCC1
• InChI: InChI=1S/C21H26N4O3/c1-23-18-9-12-24(13-15-5-7-16(8-6-15)21(27)28)14-17(18)19(22-23)20(26)25-10-3-2-4-11-25/h5-8H,2-4,9-14H2,1H3,(H,27,28)
• InChIKey: NGBKFVGYXMDZGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028300
• PubChem SID: 162060653
• PubChem CID: 25220675

CALCULATED PROPERTIES

• Acid pKa: 3.7000232
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.60540396
• LogD (pH = 7.4): -0.9408965
• Log P: -0.6126399
• Molar Refractivity: 119.3122 cm^3
• Polarizability: 40.23441 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