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

Base Information

• Chemical Name: 3-(methoxycarbonyl)-1-methyl-1H-pyrazole-5-carboxylic acid
• CAS No.: 117860-55-6
• Molecular Formula: C₇H₈N₂O₄
• Molecular Weight: 184.152
• Hs Code.: 2933199090
• European Community (EC) Number: 824-102-7
• DSSTox Substance ID: DTXSID50558167
• Wikidata: Q82440357
• Mol file: 117860-55-6.mol

Synonyms:3-(methoxycarbonyl)-1-methyl-1H-pyrazole-5-carboxylic acid;117860-55-6;5-methoxycarbonyl-2-methylpyrazole-3-carboxylic acid;MFCD15143226;1-METHYL-1H-PYRAZOLE-3,5-DICARBOXYLIC ACID 3-METHYL ESTER;SCHEMBL1267336;DTXSID50558167;AKOS015996429;AS-47046;CS-0058344;EN300-232935;F11708;5-Methoxycarbonyl-2-methyl-pyrazole-3-carboxylic acid;Z1255497921;3-(methoxycarbonyl)-1-methyl-1H-pyrazole-5-carboxylicacid

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

Chemical Property:

• PSA: 81.42000
• LogP: -0.09510
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 184.04840674
• Heavy Atom Count: 13
• Complexity: 231

Purity/Quality:

97% ^*data from raw suppliers

3-(Methoxycarbonyl)-1-methyl-1H-pyrazole-5-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(=CC(=N1)C(=O)OC)C(=O)O

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

There total 5 articles about 3-(methoxycarbonyl)-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: 89.0%

methyl ester of 1-methylpyrazole-3,5-dicarboxylic acid (33146-99-5) → 1-Methyl-1H-pyrazole-3,5-dicarboxylic acid (75092-39-6) + 3-(methoxycarbonyl)-1-methyl-1H-pyrazole-5-carboxylic acid (117860-55-6)

Guidance literature:

With potassium hydroxide; In methanol; at 20 ℃; for 24h;

DOI:10.1021/jo00263a032

Reference yield: 31.0%

→ 3-(methoxycarbonyl)-1-methyl-1H-pyrazole-5-carboxylic acid (117860-55-6)

Guidance literature:

With methanol; potassium hydroxide; at 20 ℃;

Reference yield:

3,5-dimethyl-1H-pyrazole (67-51-6) → 3-(methoxycarbonyl)-1-methyl-1H-pyrazole-5-carboxylic acid (117860-55-6)

Guidance literature:

Multi-step reaction with 4 steps

1: 47 percent / KMnO₄ / H₂O / Heating

2: thionyl chloride / methanol / 24 h / Heating

3: K₂CO₃ / acetone / 1 h / Heating

4: 89 percent / KOH / methanol / 24 h / 20 °C

With potassium hydroxide; potassium permanganate; thionyl chloride; potassium carbonate; In methanol; water; acetone;

DOI:10.1021/jo00263a032

upstream raw materials:

methyl ester of 1-methylpyrazole-3,5-dicarboxylic acid

3,5-dimethyl-1H-pyrazole

3,5-pyrazoledicarboxylic acid

1H-pyrazole-3,5-dicarbonyl dichloride

Downstream raw materials:

methyl 5-<(benzyloxycarbonyl)amino>-1-methylpyrazole-3-carboxylate

methyl 5-amino-1-methyl-1H-pyrazole-3-carboxylate

1-methyl-3-methoxycarbonylpyrazole-3-carboxylic acid chloride

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