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

Base Information

• Chemical Name: 1-(difluoromethyl)-3-methyl-1H-pyrazole-5-carboxylic acid
• CAS No.: 1006319-91-0
• Molecular Formula: C₆H₆F₂N₂O₂
• Molecular Weight: 176.123
• Hs Code.: 2933199090
• European Community (EC) Number: 886-872-0
• Mol file: 1006319-91-0.mol

Synonyms:1006319-91-0;1-(difluoromethyl)-3-methyl-1H-pyrazole-5-carboxylic acid;AKOS B021063;1-(difluoromethyl)-3-methylpyrazole-5-carboxylic acid;2-(difluoromethyl)-5-methylpyrazole-3-carboxylic acid;SCHEMBL22437129;RJMWVXOLEQPRON-UHFFFAOYSA-N;STK347011;AKOS000310604;SB85845;AS-56415;DS-020533;CS-0439683;EN300-92868;W18899;A910839;Z1198164966;1-(difluoromethyl)-3-methyl-1H-pyrazole-5-carboxylicacid

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

Chemical Property:

• Boiling Point: 275.8±40.0 °C(Predicted)
• PKA: 2.92±0.36(Predicted)
• Density: 1.52±0.1 g/cm3(Predicted)
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 176.03973376
• Heavy Atom Count: 12
• Complexity: 188

Purity/Quality:

97% ^*data from raw suppliers

1-(Difluoromethyl)-3-methylpyrazole-5-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=NN(C(=C1)C(=O)O)C(F)F

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

There total 2 articles about 1-(difluoromethyl)-3-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: 90.0%

methyl 2-(difluoromethyl)-5-methylpyrazole-3-carboxylate → 2-(difluoromethyl)-5-methylpyrazole-3-carboxylic acid (1006319-91-0)

Guidance literature:

With water; sodium hydroxide; In ethanol; at 20 ℃; for 2h;

Reference yield:

3-methyl-1H-pyrazole-5-carboxylic acid methyl ester (25016-17-5) → 2-(difluoromethyl)-5-methylpyrazole-3-carboxylic acid (1006319-91-0)

Guidance literature:

Multi-step reaction with 2 steps

1: caesium carbonate; 18-crown-6 ether / acetonitrile / 2 h / 90 °C / Inert atmosphere

2: sodium hydroxide; water / ethanol / 2 h / 20 °C

With 18-crown-6 ether; water; caesium carbonate; sodium hydroxide; In ethanol; acetonitrile;

Reference yield: 61.0%

2-(difluoromethyl)-5-methylpyrazole-3-carboxylic acid (1006319-91-0) + 1-[3-(m-tolyl)-1,2,4-oxadiazol-5-yl] ethanamine hydrochloride → C17H17F2N5O2

Guidance literature:

With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In dichloromethane; at 15 ℃; for 2h;

upstream raw materials:

3-methyl-1H-pyrazole-5-carboxylic acid methyl ester