ethyl 3-amino-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

Base Information

• Chemical Name: ethyl 3-amino-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
• CAS No.: 133922-58-4
• Molecular Formula: C₇H₈F₃N₃O₂
• Molecular Weight: 223.155
• DSSTox Substance ID: DTXSID80699956
• Wikidata: Q82631078
• Mol file: 133922-58-4.mol

Synonyms:133922-58-4;ethyl 3-amino-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;ETHYL 5-AMINO-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXYLATE;SCHEMBL4125363;DTXSID80699956;MFCD20527948;CS-0080496;ETHYL5-AMINO-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXYLATE

Chemical Property of ethyl 3-amino-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

Chemical Property:

• PSA: 81.73000
• LogP: 1.11750
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 223.05686099
• Heavy Atom Count: 15
• Complexity: 246

Purity/Quality:

97% ^*data from raw suppliers

Ethyl5-amino-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(NN=C1N)C(F)(F)F

Technology Process of ethyl 3-amino-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

There total 2 articles about ethyl 3-amino-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: 56.4%

1-cyano-1-ethoxycarbonyl-2-chloro-2-(trifluoromethyl)ethylene (77429-04-0) → ethyl 5-amino-3-trifluoromethyl-1H-pyrazole-4-carboxylate (133922-58-4)

Guidance literature:

With hydrazine hydrate; triethylamine; In ethanol; at -5 ℃;

DOI:10.1016/j.jfluchem.2006.02.001

Reference yield:

ethyl 2-cyanoacetate (105-56-6) → ethyl 5-amino-3-trifluoromethyl-1H-pyrazole-4-carboxylate (133922-58-4)

Guidance literature:

Multi-step reaction with 2 steps

1.1: Et₃N / CH₂Cl₂ / 10 h / -10 °C

1.2: 58.1 percent / oxalyl chloride; pyridine / 6 h / Heating

2.1: 56.4 percent / aq. H₂NNH₂; Et₃N / ethanol / -5 °C

With hydrazine hydrate; triethylamine; In ethanol; dichloromethane;

DOI:10.1016/j.jfluchem.2006.02.001

Reference yield:

ethyl 5-amino-3-trifluoromethyl-1H-pyrazole-4-carboxylate (133922-58-4) → ethyl 7-(trifluoromethyl)-3,4-dihydro-3-(4-nitrophenyl)-4-oxopyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate

Guidance literature:

Multi-step reaction with 2 steps

1: 76.9 percent / aq. NaNO₂ / HCl / ethanol / -10 - -5 °C

2: 92.3 percent / CH₂Cl₂ / 96 h / 20 °C

With sodium nitrite; hydrogenchloride; In ethanol; dichloromethane;

DOI:10.1016/j.jfluchem.2006.02.001

upstream raw materials:

1-cyano-1-ethoxycarbonyl-2-chloro-2-(trifluoromethyl)ethylene

ethyl 2-cyanoacetate

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