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

Base Information

• Chemical Name: methyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
• CAS No.: 25016-18-6
• Molecular Formula: C7H10 N2 O2
• Molecular Weight: 154.17
• Hs Code.: 2933199090
• European Community (EC) Number: 845-895-6
• DSSTox Substance ID: DTXSID10372962
• Wikidata: Q82160995
• Mol file: 25016-18-6.mol

Synonyms:methyl 3,5-dimethyl-1H-pyrazole-4-carboxylate;25016-18-6;3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID METHYL ESTER;Methyl3,5-dimethyl-1H-pyrazole-4-carboxylate;SCHEMBL4754626;DTXSID10372962;AKOS004907923;CS-0217184;EN300-70456;F2198-3745;Z1079132776

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

Chemical Property:

• Vapor Pressure: 0.00681mmHg at 25°C
• Refractive Index: 1.523
• Boiling Point: 270.5°Cat760mmHg
• PKA: 12.71±0.50(Predicted)
• Flash Point: 117.4°C
• PSA: 54.98000
• Density: 1.173g/cm³
• LogP: 0.81310
• Storage Temp.: 2-8°C
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 154.074227566
• Heavy Atom Count: 11
• Complexity: 161

Purity/Quality:

99% ^*data from raw suppliers

methyl3,5-dimethyl-1H-pyrazole-4-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=NN1)C)C(=O)OC

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

There total 3 articles about methyl 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: 71.0%

3,5-Dimethyl-3H-pyrazole-3-carboxylic acid methyl ester (75326-08-8) → methyl 3,5-dimethyl-1H-pyrazole-4-carboxylate (25016-18-6) + methyl 3,5-dimethyl-1H-pyrazole-1-carboxylate (53921-04-3)

Guidance literature:

acetic acid; at 60 ℃;

DOI:10.1016/S0040-4039(00)92734-5

Reference yield: 23.0%

1,1-dimethoxyethylene (922-69-0) + acetoacetic acid methyl ester (105-45-3) → methyl 3,5-dimethyl-1H-pyrazole-4-carboxylate (25016-18-6)

Guidance literature:

1,1-dimethoxyethylene; acetoacetic acid methyl ester; at 110 ℃; for 0.5h; Neat (no solvent); Microwave irradiation;

With hydrazine hydrate; In water; for 0.333333h;

DOI:10.1016/j.tet.2012.02.057

Reference yield:

4-Acetoxy-3,5-dimethyl-3,4-dihydro-2H-pyrazole-3-carboxylic acid methyl ester (75326-04-4) → methyl 3,5-dimethyl-1H-pyrazole-4-carboxylate (25016-18-6)

Guidance literature:

Multi-step reaction with 2 steps

2: 71 percent / acetic acid / 60 °C

acetic acid;

DOI:10.1016/S0040-4039(00)92734-5

upstream raw materials:

3,5-Dimethyl-3H-pyrazole-3-carboxylic acid methyl ester

4-Acetoxy-3,5-dimethyl-3,4-dihydro-2H-pyrazole-3-carboxylic acid methyl ester

1,1-dimethoxyethylene

acetoacetic acid methyl ester

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