852443-61-9 | 5-(Trifluoromethyl)-1H-pyrazol-3-amine

Packsize	Purity	Availability	Price	Discounted Price
100mg	97%	in stock	$14.00	$10.00
250mg	97%	in stock	$16.00	$11.00
1g	97%	in stock	$23.00	$16.00
5g	97%	in stock	$70.00	$49.00
10g	97%	in stock	$128.00	$89.00
25g	97%	in stock	$315.00	$220.00

Description

• Catalog Number: AB52652
• Chemical Name: 5-(Trifluoromethyl)-1H-pyrazol-3-amine
• CAS Number: 852443-61-9
• Molecular Formula: C4H4F3N3
• Molecular Weight: 151.0899
• MDL Number: MFCD09834152
• SMILES: FC(c1[nH]nc(c1)N)(F)F

Computed Properties

• Complexity: 123
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 10
• Hydrogen Bond Acceptor Count: 5
• Hydrogen Bond Donor Count: 2
• XLogP3: 0.8

Upstream Synthesis Route

Starting with commercially available 1-(trifluoromethyl)-1H-pyrazole, the upstream synthesis of 5-(trifluoromethyl)-1H-pyrazol-3-amine typically involves a nitration step followed by reduction.

1. Nitration: The introduction of a nitro group at the 3-position of 1-(trifluoromethyl)-1H-pyrazole can be achieved using a nitrating agent such as nitric acid in the presence of sulfuric acid, resulting in 3-nitro-1-(trifluoromethyl)-1H-pyrazole.

2. Reduction: The nitro group of 3-nitro-1-(trifluoromethyl)-1H-pyrazole is then reduced to an amine group, yielding the target molecule, 5-(trifluoromethyl)-1H-pyrazol-3-amine. This can be accomplished using reducing agents such as iron and hydrochloric acid or catalytic hydrogenation under pressure in the presence of a suitable catalyst like palladium on carbon.

The choice of reagents and conditions may vary based on scale, desired purity, and other practical considerations.