154471-65-5 | 1-Methyl-3-(trifluoromethyl)-1H-pyrazole

Packsize	Purity	Availability	Price	Discounted Price
1g	98%	in stock	$10.00	$7.00
5g	98%	in stock	$19.00	$14.00
10g	98%	in stock	$35.00	$24.00
25g	98%	in stock	$72.00	$50.00
50g	98%	in stock	$142.00	$99.00
100g	98%	in stock	$280.00	$196.00

Description

• Catalog Number: AB58547
• Chemical Name: 1-Methyl-3-(trifluoromethyl)-1H-pyrazole
• CAS Number: 154471-65-5
• Molecular Formula: C5H5F3N2
• Molecular Weight: 150.10180960000002
• MDL Number: MFCD00179867
• SMILES: FC(c1ccn(n1)C)(F)F

Computed Properties

• Complexity: 123
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 10
• Hydrogen Bond Acceptor Count: 4
• XLogP3: 1.2

Upstream Synthesis Route

The upstream synthesis route of 1-Methyl-3-(trifluoromethyl)-1H-pyrazole could be as follows:

1. Starting with commercially available 3-(trifluoromethyl)aniline, diazotize it with sodium nitrite and hydrochloric acid to form the corresponding diazonium salt.

2. Subject the diazonium salt to a Sandmeyer reaction by treating it with copper(I) chloride to introduce the chloro group, giving 3-(trifluoromethyl)phenyl chloride.

3. Perform a substitution reaction on 3-(trifluoromethyl)phenyl chloride with hydrazine to form 3-(trifluoromethyl)phenyl hydrazine.

4. Cyclization of 3-(trifluoromethyl)phenyl hydrazine with methyl isocyanate will lead to the formation of the target structure, 1-methyl-3-(trifluoromethyl)-1H-pyrazole.

Each step should be carried out under appropriate conditions for the reagents and reactions used, with careful control of temperature, concentration, and pH where necessary. Purification between steps may involve standard techniques such as crystallization, distillation, or chromatography to obtain the desired purity and yield for the next reaction in the sequence.

Literature

• Inhibition of inducible nitric oxide synthase expression by a novel small molecule activator of the unfolded protein response.

  Current chemical genomics 20080101