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

Base Information

• Chemical Name: 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• CAS No.: 159885-82-2
• Molecular Formula: C₁₄H₇ClF₃N₃O₂S
• Molecular Weight: 373.743
• Hs Code.: 2934100090
• DSSTox Substance ID: DTXSID90363358
• Wikidata: Q82147024
• ChEMBL ID: CHEMBL1546464
• Mol file: 159885-82-2.mol

Synonyms:159885-82-2;1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;1-(4-(4-Chlorophenyl)thiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic Acid;HMS2864G19;MLS001165296;SCHEMBL1198727;CHEMBL1546464;DTXSID90363358;MFCD00665287;AKOS005071280;8K-535S;SMR000549725;CS-0333961;J-503194;1-(4-(4-Chlorophenyl)thiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylicacid

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

Chemical Property:

• Melting Point: 195-198°C
• Boiling Point: 558.8±60.0 °C(Predicted)
• PKA: 2.48±0.36(Predicted)
• PSA: 96.25000
• Density: 1.66±0.1 g/cm3(Predicted)
• LogP: 4.36620
• XLogP3: 4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 372.9899598
• Heavy Atom Count: 24
• Complexity: 477

Purity/Quality:

98%min ^*data from raw suppliers

1-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylicacid 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=CSC(=N2)N3C(=C(C=N3)C(=O)O)C(F)(F)F)Cl

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

There total 3 articles about 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

1-[4-(4-Chloro-phenyl)-thiazol-2-yl]-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid ethyl ester (159885-63-9) → 1-[4-(4-Chloro-phenyl)-thiazol-2-yl]-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid (159885-82-2)

Guidance literature:

With potassium hydroxide; In ethanol; for 3h; Heating;

DOI:10.1021/jm00001a008

Reference yield:

4-chlorobenzoylmethyl bromide (536-38-9) → 1-[4-(4-Chloro-phenyl)-thiazol-2-yl]-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid (159885-82-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) EtOH, RT, 1 h, 2.) EtOH, refux, 3 h

2: KOH / ethanol / 3 h / Heating

With potassium hydroxide; In ethanol;

DOI:10.1021/jm00001a008

Reference yield:

2-[1-ethoxy-meth-(Z)-ylidene]-4,4,4-trifluoro-3-oxo-butyric acid ethyl ester (1048670-08-1) → 1-[4-(4-Chloro-phenyl)-thiazol-2-yl]-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid (159885-82-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) EtOH, RT, 1 h, 2.) EtOH, refux, 3 h

2: KOH / ethanol / 3 h / Heating

With potassium hydroxide; In ethanol;

DOI:10.1021/jm00001a008

upstream raw materials:

1-[4-(4-Chloro-phenyl)-thiazol-2-yl]-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid ethyl ester

4-chlorobenzoylmethyl bromide

2-[1-ethoxy-meth-(Z)-ylidene]-4,4,4-trifluoro-3-oxo-butyric acid ethyl ester

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