1-(4-chlorophenyl)-N-{3-cyano-4-[4-(morpholin-4-yl)piperidin-1-yl]phenyl}-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 313194
• Molecular Formular: C27H29ClN6O2
• Molecular Mass: 505.01116
• Monoisotopic Mass: 504.20405188
• SMILES: c1(ccc(c(c1)C#N)N1CCC(CC1)N1CCOCC1)NC(=O)c1cnn(c1C)c1ccc(cc1)Cl
• Canonical SMILES: N#Cc1cc(ccc1N1CCC(CC1)N1CCOCC1)NC(=O)c1cnn(c1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C27H29ClN6O2/c1-19-25(18-30-34(19)24-5-2-21(28)3-6-24)27(35)31-22-4-7-26(20(16-22)17-29)33-10-8-23(9-11-33)32-12-14-36-15-13-32/h2-7,16,18,23H,8-15H2,1H3,(H,31,35)
• InChIKey: BWZNJVZTAWBIFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-N-{3-cyano-4-[4-(morpholin-4-yl)piperidin-1-yl]phenyl}-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-(4-chlorophenyl)-N-{3-cyano-4-[4-(morpholin-4-yl)piperidin-1-yl]phenyl}-5-methylpyrazole-4-carboxamide
• Synonyms: Y-320

Database IDs

• CAS Number: 288250-47-5

CALCULATED PROPERTIES

• Acid pKa: 12.667325
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6588205
• LogD (pH = 7.4): 3.326465
• Log P: 3.727001
• Molar Refractivity: 144.5835 cm^3
• Polarizability: 53.945107 Å^3
• Polar Surface Area: 86.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free base