ethyl 3-tert-butyl-1H-pyrazole-5-carboxylate

Base Information

• Chemical Name: ethyl 3-tert-butyl-1H-pyrazole-5-carboxylate
• CAS No.: 83405-70-3
• Molecular Formula: C₁₀H₁₆N₂O₂
• Molecular Weight: 196.249
• Hs Code.: 29331990
• European Community (EC) Number: 671-530-3
• DSSTox Substance ID: DTXSID10952001
• Wikidata: Q82930502
• Mol file: 83405-70-3.mol

Synonyms:83405-70-3;ethyl 3-tert-butyl-1H-pyrazole-5-carboxylate;916791-97-4;ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate;ethyl 3-(tert-butyl)-1h-pyrazole-5-carboxylate;294852-57-6;5-tert-Butyl-2H-pyrazole-3-carboxylic acid ethyl ester;Ethyl 5-(tert-butyl)-1H-pyrazole-3-carboxylate;Ethyl 5-(tert-butyl)-2H-pyrazole-3-carboxylate;ethyl 5-tert-butyl-2H-pyrazole-3-carboxylate;5-TERT-BUTYL-2H-PYRAZOLE-3-CARBOXYLIC ACID ETHYLESTER;1H-Pyrazole-3-carboxylic acid, 5-(1,1-dimethylethyl)-, ethyl ester;MFCD00173782;ethyl 3-(tert-butyl)pyrazole-5-carboxylate;Maybridge3_006722;SCHEMBL574316;DTXSID10952001;ethyl 3-(2-methyl-2-propanyl)-1h-pyrazole-5-carboxylate;RCXMILPYEKVQLB-UHFFFAOYSA-N;HMS1450B12;CS-D0076;BBL022481;STK506263;AKOS000269103;AKOS005111418;AS-5168;IDI1_018109;Ethyl 5-tert-butylpyrazole-3-carboxylate;AC-26262;SY061947;ethyl 3-t-butyl-1H-pyrazole-5-carboxylate;A5497;BB 0254479;CS-0368448;ethyl 3-t-butyl-1 H-pyrazole-5-carboxylate;FT-0641901;FT-0729709;FT-0741181;EN300-110824;ethyl 3-tert-butyl-1 H-pyrazole-5-carboxylate;A840569;A853684;J-521157;5-tert-Butyl-1H-pyrazol-3-carboxylic acid ethyl ester;ETHYL3-(TERT-BUTYL)-1H-PYRAZOLE-5-CARBOXYLATE;5-tert-Butyl-1H-pyrazole-3-carboxylic acid ethyl ester;ethyl 5-(1,1-dimethylethyl)-1H-pyrazole-3-carboxylate

Chemical Property of ethyl 3-tert-butyl-1H-pyrazole-5-carboxylate

Chemical Property:

• Vapor Pressure: 0.000281mmHg at 25°C
• Melting Point: 141-144°C
• Refractive Index: 1.5
• Boiling Point: 322.3 °C at 760 mmHg
• Flash Point: 148.7 °C
• PSA: 54.98000
• Density: 1.077 g/cm³
• LogP: 1.88390
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 196.121177757
• Heavy Atom Count: 14
• Complexity: 211

Purity/Quality:

97% ^*data from raw suppliers

Ethyl5-tert-butyl-1h-pyrazole-3-carboxylate ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=NNC(=C1)C(C)(C)C

Technology Process of ethyl 3-tert-butyl-1H-pyrazole-5-carboxylate

There total 10 articles about ethyl 3-tert-butyl-1H-pyrazole-5-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: 99.0%

ethyl trimethylacetopyruvate (13395-36-3) → ethyl 3-(tert-butyl)-1H-pyrazole-5-carboxylate (83405-70-3,916791-97-4)

Guidance literature:

With hydrazine hydrate; acetic acid; In ethanol; for 16h; Inert atmosphere; Reflux;

DOI:10.1016/j.ejmech.2020.113087

Reference yield: 85.0%

3,3-dimethyl-butan-2-one (75-97-8) + oxalic acid diethyl ester (95-92-1) → ethyl 5-(tert-butyl)-1H-pyrazole-3-carboxylate (83405-70-3,916791-97-4,294852-57-6)

Guidance literature:

3,3-dimethyl-butan-2-one; oxalic acid diethyl ester; With sodium ethanolate; In ethanol; at 20 ℃; for 20h;

With acetic acid; hydrazine; In ethanol; at 20 ℃; for 20h;

DOI:10.1134/S1070428011080136

Reference yield: 82.0%

3,3-dimethyl-butan-2-one (75-97-8) + oxalic acid diethyl ester (95-92-1) → ethyl 3-(tert-butyl)-1H-pyrazole-5-carboxylate (83405-70-3,916791-97-4)

Guidance literature:

3,3-dimethyl-butan-2-one; oxalic acid diethyl ester; With potassium tert-butylate; In tetrahydrofuran; at 0 - 30 ℃; for 15h;

With acetic acid; hydrazine; In tetrahydrofuran; for 2h; Heating / reflux;

upstream raw materials:

diazoacetic acid ethyl ester

3,3-Dimethylbut-1-yne

3,3-dimethyl-butan-2-one

oxalic acid diethyl ester