5-fluoro-1,3-dimethyl-1H-pyrazole-4-carboxylic acid

Base Information

• Chemical Name: 5-fluoro-1,3-dimethyl-1H-pyrazole-4-carboxylic acid
• CAS No.: 1027991-91-8
• Molecular Formula: C₆H₇FN₂O₂
• Molecular Weight: 158.132
• European Community (EC) Number: 836-267-2
• DSSTox Substance ID: DTXSID001020285

Synonyms:5-fluoro-1,3-dimethyl-1H-pyrazole-4-carboxylic acid;1027991-91-8;5-fluoro-1,3-dimethylpyrazole-4-carboxylic acid;SCHEMBL2721935;HTMQNNFTTWLPIE-UHFFFAOYSA-N;DTXSID001020285;MFCD20659165;AKOS024051249;CS-0439973;EN300-102006;5-fluoro-1,3-dimethyl-1H-pyrazole-4-carboxylicacid

Chemical Property of 5-fluoro-1,3-dimethyl-1H-pyrazole-4-carboxylic acid

Chemical Property:

• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 158.04915563
• Heavy Atom Count: 11
• Complexity: 176

Purity/Quality:

97% ^*data from raw suppliers

5-Fluoro-1,3-dimethyl-1H-pyrazole-4-carboxylicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=NN(C(=C1C(=O)O)F)C

Technology Process of 5-fluoro-1,3-dimethyl-1H-pyrazole-4-carboxylic acid

There total 6 articles about 5-fluoro-1,3-dimethyl-1H-pyrazole-4-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: 81.0%

carbon dioxide (124-38-9,18923-20-1) + 4-bromo-5-fluoro-1,3-dimethyl-1H-pyrazole (1392274-42-8) → 5-fluoro-1,3-dimethyl-1H-pyrazole-4-carboxylic acid (1027991-91-8)

Guidance literature:

4-bromo-5-fluoro-1,3-dimethyl-1H-pyrazole; With n-butyllithium; In tetrahydrofuran; hexane; at -75 ℃; for 0.75h; Inert atmosphere;

carbon dioxide; In tetrahydrofuran; hexane; at 20 ℃; for 12h; Inert atmosphere; Cooling with ice;

DOI:10.1021/acs.joc.8b00199

Reference yield:

2-trifluoromethyl-3-oxobutanoic acid ethyl ester (116046-53-8) → 5-fluoro-1,3-dimethyl-1H-pyrazole-4-carboxylic acid (1027991-91-8)

Guidance literature:

Multi-step reaction with 2 steps

1: ethanol / 2 h / 80 °C / Inert atmosphere

2: hydrogenchloride; water; acetic acid

With hydrogenchloride; water; acetic acid; In ethanol;

DOI:10.1016/j.tet.2012.01.075

Reference yield:

C5H7FN2 → 5-fluoro-1,3-dimethyl-1H-pyrazole-4-carboxylic acid (1027991-91-8)

Guidance literature:

Multi-step reaction with 2 steps

1.1: N-Bromosuccinimide / acetonitrile / 12 h / 20 °C

2.1: n-butyllithium / hexane; tetrahydrofuran / 0.75 h / -75 °C / Inert atmosphere

2.2: 12 h / 20 °C / Inert atmosphere; Cooling with ice

With N-Bromosuccinimide; n-butyllithium; In tetrahydrofuran; hexane; acetonitrile;

DOI:10.1021/acs.joc.8b00199

upstream raw materials:

ethyl 5-fluoro-1,3-dimethylpyrazole-4-carboxylate

2-trifluoromethyl-3-oxobutanoic acid ethyl ester

carbon dioxide

4-bromo-5-fluoro-1,3-dimethyl-1H-pyrazole

Downstream raw materials:

5-fluoro-1,3-dimethyl-1H-pyrazole-4-carbonyl chloride

penflufen

(5-fluoro-1,3-dimethyl-1H-pyrazol-4-yl)[2-(2-methylphenyl)piperidin-1-yl]methanone

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