Description

3-(Difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid (CAS No. 176969-34-9) is a high-purity fluorinated pyrazole derivative with the molecular formula C₆H₆F₂N₂O₂. This compound is an essential intermediate in pharmaceutical and agrochemical research, particularly in the synthesis of active ingredients for crop protection and medicinal chemistry. Its unique structure, featuring a difluoromethyl group and a carboxylic acid functionality, makes it a versatile building block for designing novel bioactive molecules. The product is supplied as a white to off-white crystalline powder with ≥95% purity (HPLC), ensuring consistency for synthetic applications. Proper storage at 2-8°C in a tightly sealed container is recommended to maintain stability.

Properties

• CAS Number: 176969-34-9
• Complexity: 188
• IUPAC Name: 3-(difluoromethyl)-1-methyl-pyrazole-4-carboxylic acid
• InChI: InChI=1S/C6H6F2N2O2/c1-10-2-3(6(11)12)4(9-10)5(7)8/h2,5H,1H3,(H,11,12)
• InChI Key: RLOHOBNEYHBZID-UHFFFAOYSA-N
• Exact Mass: 176.03973376
• Molecular Formula: C6H6F2N2O2
• Molecular Weight: 176.12
• SMILES: CN1C=C(C(=N1)C(F)F)C(=O)O
• Topological: 55.1
• Monoisotopic Mass: 176.03973376
• Synonyms: 3-(DIFLUOROMETHYL)-1-METHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID, 176969-34-9, 3-difluoromethyl-1-methylpyrazole-4-carboxylic acid, UNII-20527OAN56, 20527OAN56, 3-Difluoromethyl-1-methyl-1H-pyrazol-4-carboxylic acid, DTXSID80597105, EC 700-093-4, Fluxapyroxad (BAS 700 F)-TP CSAA798670, DTXCID60547865, 700-093-4, 1H-Pyrazole-4-carboxylic acid, 3-(difluoromethyl)-1-methyl-, MFCD11865267, 3-(DIFLUOROMETHYL)-1-METHYLPYRAZOLE-4-CARBOXYLIC ACID, SCHEMBL20141, CSAA798670, BCP06762, STL583998, AKOS015908989, CS-W021775, FD11198, SB21896, AC-27621, AS-10658, SY068234, DB-065171, D4949, NS00004352, EN300-116871, difluoromethyl-1-methyl-1H-pyrazole-4-carboxylic acid, Q27253425, 3-difluoromethyl-1-methyl-1H-pyrazole-4-carboxylic acid, F8889-4430, Z1255391769, 1H-Pyrazole-4-carboxylicacid,3-(difluoromethyl)-1-methyl-, 3-difluoromethyl-1-methyl-1H-pyrazol-4-ylcarboxylic acid, 3-(DIFLUOROMETHYL)-1-METHYL-1H-PYRAZOLE-4-CARBOXYLICACID

Application

3-(Difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid is widely used as a key intermediate in the development of fungicides and herbicides, leveraging its difluoromethyl group for enhanced bioactivity. Researchers employ this compound in the synthesis of novel pyrazole-based agrochemicals due to its role in modulating physicochemical properties and target binding. It also finds applications in medicinal chemistry for the design of protease inhibitors and other therapeutic agents. The carboxylic acid moiety allows for further derivatization via amidation or esterification reactions.

Safety and Hazards

GHS Hazard Statements

• Not Classified
• Reported as not meeting GHS hazard criteria by 149 of 154 companies (only 3.2% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

Hazard Classes and Categories

• Not Classified

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