1,4-Dimethyl-1H-pyrazole-3-carboxylic acid

Base Information

• Chemical Name: 1,4-Dimethyl-1H-pyrazole-3-carboxylic acid
• CAS No.: 89202-89-1
• Molecular Formula: C6H8N2O2
• Molecular Weight: 140.142
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID90416035
• Wikidata: Q82225165
• Mol file: 89202-89-1.mol

Synonyms:1,4-Dimethyl-1H-pyrazole-3-carboxylic acid;89202-89-1;1,4-dimethylpyrazole-3-carboxylic Acid;1H-Pyrazole-3-carboxylic acid, 1,4-dimethyl-;SCHEMBL631704;DTXSID90416035;WYCQFCGAORZRDX-UHFFFAOYSA-N;AMY23674;MFCD19228348;AKOS006377447;CS-W006950;SB39669;DS-14246;1,4-Dimethyl-1H-pyrazole-3-carboxylicacid;FT-0710841;EN300-248608;A861275;InChI=1/C6H8N2O2/c1-4-3-8(2)7-5(4)6(9)10/h3H,1-2H3,(H,9,10

Chemical Property of 1,4-Dimethyl-1H-pyrazole-3-carboxylic acid

Chemical Property:

• Boiling Point: 305.4±22.0 °C(Predicted)
• PKA: 3.82±0.34(Predicted)
• PSA: 55.12000
• Density: 1.28±0.1 g/cm3(Predicted)
• LogP: 0.42670
• Storage Temp.: 2-8°C
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 140.058577502
• Heavy Atom Count: 10
• Complexity: 149

Purity/Quality:

97% ^*data from raw suppliers

1,4-Dimethyl-1H-pyrazole-3-carboxylicacid 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CN(N=C1C(=O)O)C

Technology Process of 1,4-Dimethyl-1H-pyrazole-3-carboxylic acid

There total 2 articles about 1,4-Dimethyl-1H-pyrazole-3-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:

ethyl 4-methyl-1H-pyrazole-5-carboxylate (6076-12-6,856061-38-6) → 1,4-dimethyl-1H-pyrazole-3-carboxylic acid (89202-89-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 45 percent / NaOEt / ethanol / Ambient temperature

2: 90 percent / 1 N aq. NaOH / ethanol / Heating

With sodium hydroxide; sodium ethanolate; In ethanol;

DOI:10.1271/bbb1961.48.45

Reference yield:

4-methyl-1H-pyrazole-3-carboxylic acid (82231-51-4) + dimethyl sulfate (77-78-1) → 1,4-dimethyl-1H-pyrazole-3-carboxylic acid (89202-89-1)

Guidance literature:

With sodium hydroxide; 1,4-dimethyl-5-pyrazole carboxylic acid;

Reference yield:

1,4-dimethyl-1H-pyrazole-3-carboxylic acid (89202-89-1) → C33H27N7O5S2

Guidance literature:

Multi-step reaction with 3 steps

1.1: thionyl chloride / 3 h / 80 °C

2.1: pyridine / dichloromethane / 20 °C

2.2: 0.25 h

3.1: chloro(di-2-norbornylphosphino)(2'-dimethylamino-1,1'-biphenyl-2-yl)palladium(II) / N,N-dimethyl-formamide / 0.33 h / 135 °C / Microwave irradiation

With pyridine; thionyl chloride; chloro(di-2-norbornylphosphino)(2'-dimethylamino-1,1'-biphenyl-2-yl)palladium(II); In dichloromethane; N,N-dimethyl-formamide;

upstream raw materials:

4-methyl-1H-pyrazole-3-carboxylic acid

dimethyl sulfate

ethyl 4-methyl-1H-pyrazole-5-carboxylate

Downstream raw materials:

N-Phenyl-1,4-dimethylpyrazole-3-carboxamide

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