ethyl 5-(trifluoromethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-carboxylate

• ChemBase ID: 253946
• Molecular Formular: C13H9F6N3O2
• Molecular Mass: 353.2198792
• Monoisotopic Mass: 353.05989586
• SMILES: c1(c(cnn1c1ncc(C(F)(F)F)cc1)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnn(c1C(F)(F)F)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H9F6N3O2/c1-2-24-11(23)8-6-21-22(10(8)13(17,18)19)9-4-3-7(5-20-9)12(14,15)16/h3-6H,2H2,1H3
• InChIKey: UPJUWBSCULIEHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(trifluoromethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-(trifluoromethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrazole-4-carboxylate
• Synonyms: ethyl 5-(trifluoromethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD09702184
• PubChem SID: 164309856
• PubChem CID: 25323810

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4718308
• LogD (pH = 7.4): 3.4718325
• Log P: 3.4718325
• Molar Refractivity: 71.1751 cm^3
• Polarizability: 25.008638 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 3.836

Product Information

• Purity: 95%