Ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate

Base Information

• Chemical Name: Ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
• CAS No.: 35691-93-1
• Molecular Formula: C8H12N2O2
• Molecular Weight: 168.195
• Hs Code.: 2933199090
• UNII: SS3UNU86DP
• DSSTox Substance ID: DTXSID80189206
• Nikkaji Number: J1.734.785C
• Wikidata: Q27095091
• Metabolomics Workbench ID: 148736
• ChEMBL ID: CHEMBL506972
• Mol file: 35691-93-1.mol

Synonyms:35691-93-1;Ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate;ETHYL 3,5-DIMETHYL-1H-4-PYRAZOLECARBOXYLATE;ethyl 3,5-dimethylpyrazole-4-carboxylate;3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER;3,5-Dimethylpyrazole-4-carboxylic acid ethyl ester;4-Pyrazolecarboxylic acid, 3,5-dimethyl-, ethyl ester;MFCD00159638;SS3UNU86DP;BRN 0123695;3.5. Dimethylpyrazol 4-carbonsaeureaethyl ester [German];1H-Pyrazole-4-carboxylic acid, 3,5-dimethyl-, ethyl ester;3.5. Dimethylpyrazol 4-carbonsaeureaethyl ester;5-25-04-00140 (Beilstein Handbook Reference);1y2b;Maybridge1_007838;UNII-SS3UNU86DP;Pyrazole carboxylic ester 2;SCHEMBL353564;CHEMBL506972;BDBM14779;HMS563M06;DTXSID80189206;HMS3604G06;STK400197;3,5-dimethyl-4-ethoxycarbonylpyrazole;AKOS004902412;AB04188;AC-9356;DB04271;AM803772;DEE;SY006731;LS-128330;CS-0130334;ethyl-3,5-dimethyl-1h-4-pyrazolecarboxylate;FT-0679972;EN300-100575;Ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate #;3,5-DiMethylpyrazole-4-carboxylicacid ethyl ester;A822943;AE-848/30748041;10X-0839;J-520829;Q27095091;Pyrazole-4-carboxylic acid, 3,6-dimethyl-, ethyl ester;Z1201619441;Ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate, AldrichCPR

Chemical Property of Ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate

Chemical Property:

• Vapor Pressure: 0.00292mmHg at 25°C
• Melting Point: 66 °C
• Refractive Index: 1.518
• Boiling Point: 284.8 °C at 760 mmHg
• PKA: 12.82±0.50(Predicted)
• Flash Point: 126 °C
• PSA: 54.98000
• Density: 1.136 g/cm³
• LogP: 1.20320
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 168.089877630
• Heavy Atom Count: 12
• Complexity: 172

Purity/Quality:

97% ^*data from raw suppliers

Ethyl3,5-dimethyl-1h-4-pyrazolecarboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(NN=C1C)C

Technology Process of Ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate

There total 2 articles about Ethyl 3,5-dimethyl-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: 32.0%

ethyl 2-acetylacetoacetate (603-69-0) → 3,5-Dimethyl-1H-pyrazole-4-carboxylic acid ethyl ester (35691-93-1) + ethyl acetoacetate (141-97-9) + acetic acid hydrazide (1068-57-1)

Guidance literature:

With hydrazine; In chloroform-d1; at 20 ℃;

Reference yield:

ethyl 2-acetyl-3-ethoxybut-2-enoate (99181-91-6) → 3,5-Dimethyl-1H-pyrazole-4-carboxylic acid ethyl ester (35691-93-1) + ethanol (64-17-5) + (E)-2-Acetyl-3-hydrazino-but-2-enoic acid ethyl ester

Guidance literature:

With hydrazine; In d₇-N,N-dimethylformamide; Mechanism; other 2-(1-alkoxyalkylidene)-1,3-dicarbonyl compounds, other reactant: phenylhydrazine, other solvent: CDCl₃, various reaction temperature;

Reference yield: 85.0%

3,5-Dimethyl-1H-pyrazole-4-carboxylic acid ethyl ester (35691-93-1) + 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[3-(trifluoromethyl)benzyl]-1-benzofuran (1207969-15-0) → ethyl 3,5-dimethyl-1-[2-[3-(trifluoromethyl)benzyl]-1-benzofuran-4-yl]-1H-pyrazole-4-carboxylate (1313196-52-9)

Guidance literature:

With pyridine; copper(II) acetate monohydrate; at 55 ℃;

upstream raw materials:

ethyl 2-acetylacetoacetate

ethyl 2-acetyl-3-ethoxybut-2-enoate

Downstream raw materials:

4-hydroxymethyl-3,5-dimethyl-1H-pyrazole

ethyl 1-(2-nitrobenzyl)-3,5-dimethylpyrazole-4-carboxylate

ethyl 1-(2-aminobenzyl)-3,5-dimethylpyrazole-4-carboxylate

ethyl 3-(3',5'-dimethylpyrazol-1'-yl)indazole-4'-carboxylate