ethyl 1-(trichloroprop-2-enoyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 95694
• Molecular Formular: C10H6Cl3F3N2O3
• Molecular Mass: 365.5204496
• Monoisotopic Mass: 363.93960976
• SMILES: n1(nc(c(c1)C(=O)OCC)C(F)(F)F)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: CCOC(=O)c1cn(nc1C(F)(F)F)C(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C10H6Cl3F3N2O3/c1-2-21-9(20)4-3-18(8(19)5(11)7(12)13)17-6(4)10(14,15)16/h3H,2H2,1H3
• InChIKey: GPNQMAJTJXQKHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(trichloroprop-2-enoyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(trichloroprop-2-enoyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
• Synonyms: ethyl 1-(2,3,3-trichloroacryloyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD00104835
• PubChem SID: 162082343
• PubChem CID: 2780244

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1207964
• LogD (pH = 7.4): 3.1207964
• Log P: 3.1207964
• Molar Refractivity: 81.2299 cm^3
• Polarizability: 26.185562 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true