5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(piperidin-1-yl)-4,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase ID: 129306
• Molecular Formular: C21H21Cl3N4O
• Molecular Mass: 451.77664
• Monoisotopic Mass: 450.07809435
• SMILES: O=C(NN1CCCCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1
• Canonical SMILES: Clc1ccc(cc1)C1CC(=NN1c1ccc(cc1Cl)Cl)C(=O)NN1CCCCC1
• InChI: InChI=1S/C21H21Cl3N4O/c22-15-6-4-14(5-7-15)20-13-18(21(29)26-27-10-2-1-3-11-27)25-28(20)19-9-8-16(23)12-17(19)24/h4-9,12,20H,1-3,10-11,13H2,(H,26,29)
• InChIKey: WMMMJGKFKKBRQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(piperidin-1-yl)-4,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(piperidin-1-yl)-4,5-dihydropyrazole-3-carboxamide
• Synonyms: Rosonabant

Database IDs

• CAS Number: 861151-12-4
• PubChem SID: 162223600
• PubChem CID: 11316914
• Chemspider ID: 9491881
• Wikipedia Title: Rosonabant

CALCULATED PROPERTIES

• Acid pKa: 10.451225
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.6748137
• LogD (pH = 7.4): 5.674743
• Log P: 5.675089
• Molar Refractivity: 127.4278 cm^3
• Polarizability: 45.1734 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false