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

• ChemBase ID: 42349
• Molecular Formular: C16H12F3N3O2S
• Molecular Mass: 367.3455896
• Monoisotopic Mass: 367.0602323
• SMILES: c1(n(c2nc(cs2)c2ccccc2)ncc1C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnn(c1C(F)(F)F)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C16H12F3N3O2S/c1-2-24-14(23)11-8-20-22(13(11)16(17,18)19)15-21-12(9-25-15)10-6-4-3-5-7-10/h3-9H,2H2,1H3
• InChIKey: XBROEAFTUKWFEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 159885-61-7
• MDL Number: MFCD00665285
• PubChem SID: 162047112
• PubChem CID: 1486735

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.593312
• LogD (pH = 7.4): 4.593317
• Log P: 4.5933175
• Molar Refractivity: 86.4907 cm^3
• Polarizability: 32.872646 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95 °C; 93-95°C

Safety Information

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

Product Information

• Purity: >95%