Ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

Base Information

• Chemical Name: Ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
• CAS No.: 175137-35-6
• Molecular Formula: C13H10F3N3O4
• Molecular Weight: 329.235
• Hs Code.: 2933199090
• European Community (EC) Number: 623-918-9
• DSSTox Substance ID: DTXSID50371919
• Nikkaji Number: J2.976.405K
• Wikidata: Q82159452
• Mol file: 175137-35-6.mol

Synonyms:175137-35-6;Ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;ethyl 2-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate;Ethyl 2-(4-nitrophenyl)-3-(trifluoromethyl)-pyrazole-4-carboxylate;Maybridge1_003926;SCHEMBL6070165;HMS552K10;DTXSID50371919;MFCD00173868;AKOS015833409;SB74720;1H-Pyrazole-4-carboxylic acid, 1-(4-nitrophenyl)-5-(trifluoromethyl)-, ethyl ester;AS-73934;CS-0151854;FT-0625870;D94560;A811790;J-011070;Ethyl 2-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole-4carboxylate;1-(4-nitrophenyl)-5-(trifluoromethyl)-4-pyrazolecarboxylic acid ethyl ester;1-(4-Nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid ethyl ester;1-(4-nitrophenyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid ethyl ester;Ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate, 97%

Chemical Property of Ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

Chemical Property:

• Vapor Pressure: 2.53E-07mmHg at 25°C
• Melting Point: 107-109oC
• Boiling Point: 421.8oC at 760 mmHg
• Flash Point: 208.9oC
• PSA: 89.94000
• Density: 1.64g/cm3
• LogP: 3.49920
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 329.06234029
• Heavy Atom Count: 23
• Complexity: 447

Purity/Quality:

97% ^*data from raw suppliers

Ethyl2-(4-Nitrophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,Xi
• Hazard Codes: Xn,Xi
• Statements: 22-36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)[N+](=O)[O-])C(F)(F)F

Technology Process of Ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

There total 2 articles about Ethyl 1-(4-nitrophenyl)-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: 96.0%

ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate (571-55-1) + 4-nitrophenylhydrazine hydrochloride (636-99-7) → ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate (175137-35-6)

Guidance literature:

In N,N-dimethyl-formamide; for 2h; Reflux;

DOI:10.1021/acsmedchemlett.1c00034

Reference yield: 96.0%

ethyl (2E)-2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate + 4-nitrophenylhydrazine hydrochloride (636-99-7) → ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate (175137-35-6)

Guidance literature:

In N,N-dimethyl-formamide; for 2h; Reflux;

Reference yield: 95.0%

ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate (175137-35-6) → 1-(4-aminophenyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid ethyl ester (223500-15-0)

Guidance literature:

With hydrogen; In tetrahydrofuran; water; at 120 ℃; for 18h; under 37503.8 Torr; chemoselective reaction;

DOI:10.1126/science.1242005

upstream raw materials:

ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate

4-nitrophenylhydrazine hydrochloride

Downstream raw materials:

1-(4-aminophenyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid ethyl ester

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