ethyl 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 42083
• Molecular Formular: C16H11ClF3N3O2S
• Molecular Mass: 401.7906496
• Monoisotopic Mass: 401.02125995
• SMILES: c1(cnn(c2nc(cs2)c2ccc(cc2)Cl)c1C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1C(F)(F)F)c1scc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H11ClF3N3O2S/c1-2-25-14(24)11-7-21-23(13(11)16(18,19)20)15-22-12(8-26-15)9-3-5-10(17)6-4-9/h3-8H,2H2,1H3
• InChIKey: JTYLQNYWSPXULI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
• Synonyms: Ethyl 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate; Ethyl 1-[4-(4-chlorophenyl)thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate 97%

Database IDs

• CAS Number: 159885-63-9
• MDL Number: MFCD00665229
• PubChem SID: 162046846
• PubChem CID: 1484089

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1973567
• LogD (pH = 7.4): 5.197362
• Log P: 5.197362
• Molar Refractivity: 91.2955 cm^3
• Polarizability: 34.83594 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 98 - 100 °C; 98-100°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%