1H-Pyrazole-3-carboxylic acid, 1-methyl-4-(phenylethynyl)-, methyl ester

Base Information

• Chemical Name: 1H-Pyrazole-3-carboxylic acid, 1-methyl-4-(phenylethynyl)-, methyl ester
• CAS No.: 79229-73-5
• Molecular Formula: C14H12N2O2
• Molecular Weight: 240.261
• DSSTox Substance ID: DTXSID10465843
• Nikkaji Number: J2.126.255B
• Wikidata: Q82292103

Synonyms:79229-73-5;1H-Pyrazole-3-carboxylic acid, 1-methyl-4-(phenylethynyl)-, methyl ester;DTXSID10465843

Chemical Property of 1H-Pyrazole-3-carboxylic acid, 1-methyl-4-(phenylethynyl)-, methyl ester

Chemical Property:

• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 240.089877630
• Heavy Atom Count: 18
• Complexity: 363

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=C(C(=N1)C(=O)OC)C#CC2=CC=CC=C2

Technology Process of 1H-Pyrazole-3-carboxylic acid, 1-methyl-4-(phenylethynyl)-, methyl ester

There total 3 articles about 1H-Pyrazole-3-carboxylic acid, 1-methyl-4-(phenylethynyl)-, methyl ester 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: 80.8%

methyl 4-iodo-1-methyl-1H-pyrazole-3-carboxylate (75092-25-0) + phenylacetylene (536-74-3) → 1-methyl-4-phenylethynyl-1H-pyrazole-3-carboxylic acid methyl ester (79229-73-5)

Guidance literature:

With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; In diethylamine; at 50 ℃; for 5.5h;

DOI:10.1007/BF00950297

Reference yield: 80.0%

copper(I) phenylacetylenide (13146-23-1) + methyl 4-iodo-1-methyl-1H-pyrazole-3-carboxylate (75092-25-0) → 1-methyl-4-phenylethynyl-1H-pyrazole-3-carboxylic acid methyl ester (79229-73-5)

Guidance literature:

In pyridine; for 5.5h; Heating;

DOI:10.1002/jhet.5570390617

Reference yield:

→ 1-methyl-4-phenylethynyl-1H-pyrazole-3-carboxylic acid methyl ester (79229-73-5)

Guidance literature:

C6H5-C-=C-C-=C-COOCH3, CH2N2;

upstream raw materials:

methyl 4-iodo-1-methyl-1H-pyrazole-3-carboxylate

phenylacetylene

copper(I) phenylacetylenide

Downstream raw materials:

4-phenylethynyl-1-methylpyrazole-3-carboxylic acid

1-methyl-4-(phenylethynyl)pyrazolo-3-hydroxamic acid

2-Methyl-5-phenyl-2H-pyrazolo<3,4-c>pyridin-7(6H)-one

7-oxo-2-methyl-5-phenylpyrano<3,4-c>pyrazole

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