ethyl N-[2,2,2-trichloro-1-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)ethyl]carbamate

• ChemBase ID: 82053
• Molecular Formular: C15H16Cl3N3O3
• Molecular Mass: 392.66484
• Monoisotopic Mass: 391.02572443
• SMILES: N1(c2ccccc2)C(=O)C(C(C(Cl)(Cl)Cl)NC(=O)OCC)C(=N1)C
• Canonical SMILES: CCOC(=O)NC(C(Cl)(Cl)Cl)C1C(=NN(C1=O)c1ccccc1)C
• InChI: InChI=1S/C15H16Cl3N3O3/c1-3-24-14(23)19-12(15(16,17)18)11-9(2)20-21(13(11)22)10-7-5-4-6-8-10/h4-8,11-12H,3H2,1-2H3,(H,19,23)
• InChIKey: IAOAPDJOHWRFIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-[2,2,2-trichloro-1-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)ethyl]carbamate
• IUPAC Traditional name: ethyl N-[2,2,2-trichloro-1-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)ethyl]carbamate
• Synonyms: ethyl N-[2,2,2-trichloro-1-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)ethyl]carbamate

Database IDs

• MDL Number: MFCD00830572
• PubChem SID: 162069172
• PubChem CID: 2778040

CALCULATED PROPERTIES

• Acid pKa: 9.447749
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1118546
• LogD (pH = 7.4): 3.108082
• Log P: 3.1119027
• Molar Refractivity: 92.9399 cm^3
• Polarizability: 35.707096 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true