ethyl 3-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyrazole-5-carboxylate

• ChemBase ID: 96734
• Molecular Formular: C15H15F3N2O2
• Molecular Mass: 312.2870096
• Monoisotopic Mass: 312.10856239
• SMILES: n1(c(cc(n1)C)C(=O)OCC)Cc1cc(ccc1)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cc(nn1Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C15H15F3N2O2/c1-3-22-14(21)13-7-10(2)19-20(13)9-11-5-4-6-12(8-11)15(16,17)18/h4-8H,3,9H2,1-2H3
• InChIKey: NLNGIWLXRAQZRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 5-methyl-2-{[3-(trifluoromethyl)phenyl]methyl}pyrazole-3-carboxylate
• Synonyms: ethyl 3-methyl-1-[3-(trifluoromethyl)benzyl]-1H-pyrazole-5-carboxylate

Database IDs

• MDL Number: MFCD00278584
• PubChem SID: 162083383
• PubChem CID: 2781999

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.415043
• LogD (pH = 7.4): 3.4150832
• Log P: 3.4150836
• Molar Refractivity: 86.7906 cm^3
• Polarizability: 27.679052 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true