3-(4-methoxyphenyl)-N-phenyl-5-(trichloromethyl)-4,5-dihydro-1H-pyrazole-1-carboxamide

• ChemBase ID: 80026
• Molecular Formular: C18H16Cl3N3O2
• Molecular Mass: 412.69754
• Monoisotopic Mass: 411.03080981
• SMILES: N1(N=C(c2ccc(cc2)OC)CC1C(Cl)(Cl)Cl)C(=O)Nc1ccccc1
• Canonical SMILES: COc1ccc(cc1)C1=NN(C(C1)C(Cl)(Cl)Cl)C(=O)Nc1ccccc1
• InChI: InChI=1S/C18H16Cl3N3O2/c1-26-14-9-7-12(8-10-14)15-11-16(18(19,20)21)24(23-15)17(25)22-13-5-3-2-4-6-13/h2-10,16H,11H2,1H3,(H,22,25)
• InChIKey: APEKWBLEXXFXTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-N-phenyl-5-(trichloromethyl)-4,5-dihydro-1H-pyrazole-1-carboxamide
• IUPAC Traditional name: 3-(4-methoxyphenyl)-N-phenyl-5-(trichloromethyl)-4,5-dihydropyrazole-1-carboxamide
• Synonyms: N1-phenyl-3-(4-methoxyphenyl)-5-(trichloromethyl)-4,5-dihydro-1H-pyrazole-1-carboxamide

Database IDs

• MDL Number: MFCD00275677
• PubChem SID: 162067146
• PubChem CID: 2775727

CALCULATED PROPERTIES

• Acid pKa: 12.15748
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.501072
• LogD (pH = 7.4): 4.5010667
• Log P: 4.5010743
• Molar Refractivity: 105.6405 cm^3
• Polarizability: 39.55559 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true