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

Base Information

• Chemical Name: Ethyl 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
• CAS No.: 159885-63-9
• Molecular Formula: C₁₆H₁₁ClF₃N₃O₂S
• Molecular Weight: 401.796
• Hs Code.: 2934100090
• DSSTox Substance ID: DTXSID60363289
• Wikidata: Q82146912
• Mol file: 159885-63-9.mol

Synonyms:159885-63-9;Ethyl 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;ethyl 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate;Ethyl 1-(4-(4-chlorophenyl)thiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;Ethyl 1-[4-(4-chlorophenyl)thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;DTXSID60363289;MFCD00665229;AKOS005071008;7K-518S;CCG-255750;CS-0328619;J-520486;Ethyl1-(4-(4-chlorophenyl)thiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

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

Chemical Property:

• Melting Point: 98-100
• PSA: 85.25000
• LogP: 4.84470
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 401.0212600
• Heavy Atom Count: 26
• Complexity: 506

Purity/Quality:

98%min ^*data from raw suppliers

Ethyl 1-[4-(4-chlorophenyl)thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

Useful:

• Canonical SMILES: CCOC(=O)C1=C(N(N=C1)C2=NC(=CS2)C3=CC=C(C=C3)Cl)C(F)(F)F

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

There total 1 articles about Ethyl 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate 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:

thiosemicarbazide (79-19-6) + 4-chlorobenzoylmethyl bromide (536-38-9) + 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 ethyl ester (159885-63-9)

Guidance literature:

Multistep reaction; 1.) EtOH, RT, 1 h, 2.) EtOH, refux, 3 h;

DOI:10.1021/jm00001a008

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:

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 (3-diethylamino-propyl)-amide

Guidance literature:

Multi-step reaction with 2 steps

1: KOH / ethanol / 3 h / Heating

2: 1.) carbonyldiimidazole (CDI) / 1.) DMF, RT, 30 min, 2.) DMF, 2 h

With potassium hydroxide; 1,1'-carbonyldiimidazole; In ethanol;

DOI:10.1021/jm00001a008

upstream raw materials:

thiosemicarbazide

4-chlorobenzoylmethyl bromide

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

Downstream raw materials:

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

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