3-(ethoxycarbonyl)-1-methyl-1H-pyrazole-5-carboxylic acid

Base Information

• Chemical Name: 3-(ethoxycarbonyl)-1-methyl-1H-pyrazole-5-carboxylic acid
• CAS No.: 199480-36-9
• Molecular Formula: C8H10N2O4
• Molecular Weight: 198.178
• Hs Code.: 2933199090
• European Community (EC) Number: 859-699-3
• Mol file: 199480-36-9.mol

Synonyms:3-(ethoxycarbonyl)-1-methyl-1H-pyrazole-5-carboxylic acid;199480-36-9;1H-Pyrazole-3,5-dicarboxylicacid,1-methyl-,3-ethylester(9CI);5-ethoxycarbonyl-2-methylpyrazole-3-carboxylic acid;1H-Pyrazole-3,5-dicarboxylic acid, 1-methyl-, 3-ethyl ester;SCHEMBL7703521;ZHA48036;BBL038324;MFCD03419335;STK301732;AKOS000308066;SB12074;BB 0259717;CS-0055634;EN300-228219;AK-968/41040796

Chemical Property of 3-(ethoxycarbonyl)-1-methyl-1H-pyrazole-5-carboxylic acid

Chemical Property:

• Melting Point: 198-199 °C
• Boiling Point: 390.1±27.0 °C(Predicted)
• PKA: 2.62±0.25(Predicted)
• PSA: 81.42000
• Density: 1.36±0.1 g/cm3(Predicted)
• LogP: 0.29500
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 198.06405680
• Heavy Atom Count: 14
• Complexity: 244

Purity/Quality:

97% ^*data from raw suppliers

3-(Ethoxycarbonyl)-1-methyl-1H-pyrazole-5-carboxylic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(ethoxycarbonyl)-1-methyl-1H-pyrazole-5-carboxylic acid

There total 3 articles about 3-(ethoxycarbonyl)-1-methyl-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: 90.0%

3-(ethoxycarbonyl)-5-(2-furyl)-1-methylpyrazole (104296-35-7) → 3-(ethoxycarbonyl)-1-methyl-1H-pyrazole-5-carboxylic acid (199480-36-9)

Guidance literature:

With ruthenium trichloride; sodium periodate; In tetrachloromethane; water; acetonitrile;

DOI:10.1021/jo801729p

Reference yield:

diethyl 1H-pyrazole-3,5-dicarboxylate (37687-24-4) + methyl iodide (74-88-4) → 3-(ethoxycarbonyl)-1-methyl-1H-pyrazole-5-carboxylic acid (199480-36-9)

Guidance literature:

diethyl 1H-pyrazole-3,5-dicarboxylate; methyl iodide; With potassium carbonate; In acetone; at 20 ℃;

With ethanol; water; potassium hydroxide; at 20 ℃; for 3h;

Reference yield:

ethyl 4-(furan-2-yl)-2,4-dioxobutyrate (36983-35-4) → 3-(ethoxycarbonyl)-1-methyl-1H-pyrazole-5-carboxylic acid (199480-36-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 2,2,2-trifluoroethanol / 1 h

2: sodium periodate; ruthenium(III) chloride trihydrate / ethyl acetate; water / 2 h

With sodium periodate; ruthenium(III) chloride trihydrate; In 2,2,2-trifluoroethanol; water; ethyl acetate;

DOI:10.1021/op500114v

upstream raw materials:

3-(ethoxycarbonyl)-5-(2-furyl)-1-methylpyrazole

ethyl 4-(furan-2-yl)-2,4-dioxobutyrate

diethyl 1H-pyrazole-3,5-dicarboxylate

methyl iodide

Downstream raw materials:

Ethyl 1-methyl-5-phenethylcarbamoyl-1H-pyrazole-3-carboxylate

N-(4-tert-butylbenzyl)-4-chloro-3-formyl-1-methyl-1H-pyrazole-5-carboxamide

N-(4-tert-butylbenzyl)-4-chloro-3-ethoxycarbonyl-1-methyl-1H-pyrazole-5-carboxamide

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