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

• ChemBase ID: 42351
• Molecular Formular: C14H7ClF3N3O2S
• Molecular Mass: 373.7374896
• Monoisotopic Mass: 372.98995982
• SMILES: c1(n(c2nc(cs2)c2ccc(cc2)Cl)ncc1C(=O)O)C(F)(F)F
• Canonical SMILES: Clc1ccc(cc1)c1csc(n1)n1ncc(c1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C14H7ClF3N3O2S/c15-8-3-1-7(2-4-8)10-6-24-13(20-10)21-11(14(16,17)18)9(5-19-21)12(22)23/h1-6H,(H,22,23)
• InChIKey: MTSSIDJMQWKVKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• Synonyms: 1-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylicacid 97%; 1-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 159885-82-2
• MDL Number: MFCD00665287
• PubChem SID: 162047114
• PubChem CID: 1486736

CALCULATED PROPERTIES

• Acid pKa: 3.2866404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2978082
• LogD (pH = 7.4): 1.0654767
• Log P: 4.49466
• Molar Refractivity: 81.7778 cm^3
• Polarizability: 30.992723 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 198 °C; 195-198°C

Safety Information

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

Product Information

• Purity: >95%