3-(Tert-butyl)-1-ethyl-1H-pyrazole-5-carboxylic acid

Base Information

• Chemical Name: 3-(Tert-butyl)-1-ethyl-1H-pyrazole-5-carboxylic acid
• CAS No.: 195447-83-7
• Molecular Formula: C10H16 N2 O2
• Molecular Weight: 196.25
• DSSTox Substance ID: DTXSID80372530
• Wikidata: Q82160291
• Mol file: 195447-83-7.mol

Synonyms:195447-83-7;3-(TERT-BUTYL)-1-ETHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID;5-tert-butyl-2-ethylpyrazole-3-carboxylic acid;3-(TERT-BUTYL)-1-ETHYL-1H-PYRAZOLE-5-CARBOXYLICACID;3-tert-butyl-1-ethyl-1H-pyrazole-5-carboxylic acid;5-tert-Butyl-2-ethyl-2H-pyrazole-3-carboxylic acid;Maybridge1_008360;1H-Pyrazole-5-carboxylic acid, 3-(1,1-dimethylethyl)-1-ethyl-;SCHEMBL2311794;HMS565D22;DTXSID80372530;QFWVPDWDBJUZJL-UHFFFAOYSA-N;BS-52072;BB 0219316;FT-0714594;E77176;EN300-1618926;3-(1,1-dimethylethyl)-1-ethyl-1H-pyrazole-5-carboxylic acid

Chemical Property of 3-(Tert-butyl)-1-ethyl-1H-pyrazole-5-carboxylic acid

Chemical Property:

• Boiling Point: 329.7±30.0 °C(Predicted)
• PKA: 3.30±0.10(Predicted)
• PSA: 55.12000
• Density: 1.10±0.1 g/cm3(Predicted)
• LogP: 1.89870
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 196.121177757
• Heavy Atom Count: 14
• Complexity: 223

Purity/Quality:

98%min ^*data from raw suppliers

3-(tert-Butyl)-1-ethyl-1H-pyrazole-5-carboxylicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN1C(=CC(=N1)C(C)(C)C)C(=O)O

Technology Process of 3-(Tert-butyl)-1-ethyl-1H-pyrazole-5-carboxylic acid

There total 2 articles about 3-(Tert-butyl)-1-ethyl-1H-pyrazole-5-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:

ethyl 3-(1,1-dimethylethyl)-1-ethyl-1H-pyrazole-5-carboxylate (682757-38-6) → 3-(1,1-dimethylethyl)-1-ethyl-1H-pyrazole-5-carboxylic acid (195447-83-7)

Guidance literature:

With sodium hydroxide; In ethanol; water; at 20 ℃; for 6h; Acidic aqueous solution;

Reference yield:

→ 3-(1,1-dimethylethyl)-1-ethyl-1H-pyrazole-5-carboxylic acid (195447-83-7)

Guidance literature:

Reference yield: 84.0%

3-(1,1-dimethylethyl)-1-ethyl-1H-pyrazole-5-carboxylic acid (195447-83-7) → 1-ethyl-3-tert-butyl-4-H-pyrazole chloride (167889-79-4)

Guidance literature:

With thionyl chloride; for 5 - 6h; Product distribution / selectivity; Heating / reflux;

upstream raw materials:

ethyl 3-(1,1-dimethylethyl)-1-ethyl-1H-pyrazole-5-carboxylate

Downstream raw materials:

1-ethyl-3-tert-butyl-4-H-pyrazole chloride