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

Base Information

• Chemical Name: 5-Fluoro-1,3-dimethyl-1H-pyrazole-4-carbonyl chloride
• CAS No.: 202476-26-4
• Molecular Formula: C6H6 Cl F N2 O
• Molecular Weight: 176.578
• DSSTox Substance ID: DTXSID40446367
• Wikidata: Q82264992
• Mol file: 202476-26-4.mol

Synonyms:5-Fluoro-1,3-dimethyl-1H-pyrazole-4-carbonyl chloride;202476-26-4;5-FLUORO-1,3-DIMETHYLPYRAZOLE-4-CARBONYL CHLORIDE;SCHEMBL221831;DTXSID40446367;JKSOKTDAASTKIR-UHFFFAOYSA-N;MFCD13173919;STL584689;AKOS022182013;EN300-232885;5-Fluoro-1,3-dimethyl-1H-pyrazole-4-carbonylchloride

Chemical Property of 5-Fluoro-1,3-dimethyl-1H-pyrazole-4-carbonyl chloride

Chemical Property:

• PSA: 34.89000
• LogP: 1.24660
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 176.0152687
• Heavy Atom Count: 11
• Complexity: 178

Purity/Quality:

99% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 5-Fluoro-1,3-dimethyl-1H-pyrazole-4-carbonyl chloride

There total 4 articles about 5-Fluoro-1,3-dimethyl-1H-pyrazole-4-carbonyl chloride 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: 93.0%

5-fluoro-1,3-dimethyl-1H-pyrazole-4-carbonyl fluoride (191614-02-5) → 5-fluoro-1,3-dimethyl-1H-pyrazole-4-carbonyl chloride (202476-26-4)

Guidance literature:

With aluminum (III) chloride; tetrachlorosilane; at 20 - 50 ℃; for 4.5h;

Reference yield:

2-trifluoromethyl-3-oxobutanoic acid ethyl ester (116046-53-8) → 5-fluoro-1,3-dimethyl-1H-pyrazole-4-carbonyl chloride (202476-26-4)

Guidance literature:

Multi-step reaction with 3 steps

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

2: hydrogenchloride; water; acetic acid

3: oxalyl dichloride

With hydrogenchloride; oxalyl dichloride; water; acetic acid; In ethanol;

DOI:10.1016/j.tet.2012.01.075

Reference yield:

ethyl 5-fluoro-1,3-dimethylpyrazole-4-carboxylate (1365265-23-1) → 5-fluoro-1,3-dimethyl-1H-pyrazole-4-carbonyl chloride (202476-26-4)

Guidance literature:

Multi-step reaction with 2 steps

1: hydrogenchloride; water; acetic acid

2: oxalyl dichloride

With hydrogenchloride; oxalyl dichloride; water; acetic acid;

DOI:10.1016/j.tet.2012.01.075

upstream raw materials:

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

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

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

2-trifluoromethyl-3-oxobutanoic acid ethyl ester

Downstream raw materials:

5-fluoro-1,3-dimethyl-1H-pyrazol-4-carboxylic acid [2-(3-methyl-butyryl)-phenyl]-amide

N-(2-isopropyl)-cyclohexyl-5-fluoro-1,3-dimethyl-pyrazole-4-carboxamide

5-fluoro-1,3-dimethyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole-4-carboxamide

N-[(3-chlorobiphenyl-4-yl)methyl]-N-cyclopropyl-5-fluoro-1,3-dimethyl-1H-pyrazole-4-carboxamide

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