1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 42350
• Molecular Formular: C14H8F3N3O2S
• Molecular Mass: 339.2924296
• Monoisotopic Mass: 339.02893217
• SMILES: c1(n(c2nc(cs2)c2ccccc2)ncc1C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cnn(c1C(F)(F)F)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C14H8F3N3O2S/c15-14(16,17)11-9(12(21)22)6-18-20(11)13-19-10(7-23-13)8-4-2-1-3-5-8/h1-7H,(H,21,22)
• InChIKey: FKEJESOARPPCIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• Synonyms: 1-(4-Phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid; 1-(4-Phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid 97%; 1-(4-Phenyl-thiazol-2-yl)-5-trifluoroMethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 159885-80-0
• MDL Number: MFCD00665286
• PubChem SID: 162047113
• PubChem CID: 2776429

CALCULATED PROPERTIES

• Acid pKa: 3.2866404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6937635
• LogD (pH = 7.4): 0.46143204
• Log P: 3.8906152
• Molar Refractivity: 76.973 cm^3
• Polarizability: 29.016176 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176 °C; 174-176°C

Safety Information

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

Product Information

• Purity: >95%; 97%