ethyl 5-(2-methylpropyl)-1H-pyrazole-3-carboxylate

Base Information

• Chemical Name: ethyl 5-(2-methylpropyl)-1H-pyrazole-3-carboxylate
• CAS No.: 92945-28-3
• Molecular Formula: C10H16N2O2
• Molecular Weight: 196.24600
• DSSTox Substance ID: DTXSID00396672
• Wikidata: Q82197503
• Mol file: 92945-28-3.mol

Synonyms:92945-28-3;ethyl 3-isobutyl-1H-pyrazole-5-carboxylate;ethyl 5-(2-methylpropyl)-1H-pyrazole-3-carboxylate;3-(2-METHYLPROPYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID ETHYL ESTER;5-Isobutyl-2H-pyrazole-3-carboxylic acid, ethyl ester;SCHEMBL1233339;DTXSID00396672;BBL033538;STL312864;AKOS000135925;AKOS005108255;MS-2220;ethyl3-isobutyl-1H-pyrazole-5-carboxylate;E72391;A844397;5-Isobutyl-1H-pyrazol-3-carboxylic acid ethyl ester;ethyl 3-(2-methylpropyl)-1H-pyrazole-5-carboxylate

Chemical Property of ethyl 5-(2-methylpropyl)-1H-pyrazole-3-carboxylate

Chemical Property:

• PSA: 54.98000
• LogP: 1.78490
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 196.121177757
• Heavy Atom Count: 14
• Complexity: 195

Purity/Quality:

97% ^*data from raw suppliers

3-(2-METHYLPROPYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID ETHYL ESTER 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of ethyl 5-(2-methylpropyl)-1H-pyrazole-3-carboxylate

There total 4 articles about ethyl 5-(2-methylpropyl)-1H-pyrazole-3-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: 68.0%

ethyl 6-methyl-2,4-dioxo-heptanoate (36983-32-1) → 5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid ethyl ester (92945-28-3)

Guidance literature:

With acetic acid; hydrazine; In ethanol; at 20 ℃; for 12h;

Reference yield:

ethyl 6-methyl-2,4-dioxoheptanoate sodium salt → 5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid ethyl ester (92945-28-3)

Guidance literature:

ethyl 6-methyl-2,4-dioxoheptanoate sodium salt; With acetic acid; hydrazine; at 20 ℃;

With sodium hydrogencarbonate; sodium carbonate; In diethyl ether; water; pH=8;

Reference yield:

C21H25N2O5Pol + propynoic acid ethyl ester (623-47-2) → 5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid ethyl ester (92945-28-3) + 5-(2-methylpropyl)-1H-pyrazole-4-carboxylic acid ethyl ester (1235313-61-7)

Guidance literature:

C₂₁H₂₅N₂O₅Pol; propynoic acid ethyl ester; With acetic anhydride; In toluene; at 150 ℃; for 0.5h; Inert atmosphere; Microwave irradiation; solid phase reaction;

With trifluoroacetic acid; In dichloromethane; at 20 ℃; for 6h; solid phase reaction;

DOI:10.1021/ol900704b

upstream raw materials:

propynoic acid ethyl ester

ethyl 6-methyl-2,4-dioxo-heptanoate

4-methyl-2-pentanone

Downstream raw materials:

5-isobutyl-1H-pyrazole-3-carboxylic acid