497832-99-2 | 4-Bromo-1-methyl-3-(trifluoromethyl)pyrazole

Packsize	Purity	Availability	Price	Discounted Price
100mg	97%	in stock	$7.00	$5.00
250mg	97%	in stock	$9.00	$6.00
1g	97%	in stock	$12.00	$9.00
5g	97%	in stock	$57.00	$40.00
10g	97%	in stock	$87.00	$61.00
25g	97%	in stock	$212.00	$149.00

Description

• Catalog Number: AG17857
• Chemical Name: 4-Bromo-1-methyl-3-(trifluoromethyl)pyrazole
• CAS Number: 497832-99-2
• Molecular Formula: C5H4BrF3N2
• Molecular Weight: 228.9979
• MDL Number: MFCD04115415
• SMILES: Cn1cc(c(n1)C(F)(F)F)Br

Computed Properties

• Complexity: 149
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 11
• Hydrogen Bond Acceptor Count: 4
• XLogP3: 1.8

Upstream Synthesis Route

To synthesize 4-Bromo-1-methyl-3-(trifluoromethyl)pyrazole with an efficient upstream route, one could start from commercially available trifluoromethyl ketones (or aldehydes) to introduce the trifluoromethyl group.

1. Initially, react ethyl 4,4,4-trifluoroacetoacetate with hydrazine to form the corresponding trifluoro methyl pyrazole.
2. Subsequently, proceed by introducing the methyl group at the N-1 position using an appropriate methylating agent such as methyl iodide or dimethyl sulfate in the presence of a base, yielding 1-methyl-3-(trifluoromethyl)pyrazole.
3. To introduce the bromine at the 4-position, you may then employ N-bromosuccinimide (NBS) in the presence of a radical initiator like azobisisobutyronitrile (AIBN) and under light or heating conditions to complete the synthesis obtaining 4-Bromo-1-methyl-3-(trifluoromethyl)pyrazole.

This proposed synthetic route provides a straightforward and logical sequence for acquiring the target molecule. Considering the availability of reagents and intermediates, the overall efficiency and yield optimization may require further experimental trials.