287917-96-8 | 4-Bromo-1-methyl-1h-pyrazole-3-carbaldehyde

Packsize	Purity	Availability	Price	Discounted Price
1g	98%	in stock	$15.00	$11.00
5g	98%	in stock	$70.00	$49.00
10g	98%	in stock	$135.00	$95.00
25g	98%	in stock	$316.00	$222.00

Description

• Catalog Number: AB35198
• Chemical Name: 4-Bromo-1-methyl-1h-pyrazole-3-carbaldehyde
• CAS Number: 287917-96-8
• Molecular Formula: C5H5BrN2O
• Molecular Weight: 189.01
• MDL Number: MFCD00103235
• SMILES: O=Cc1nn(cc1Br)C

Computed Properties

• Complexity: 120
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 9
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• XLogP3: 0.7

Upstream Synthesis Route

The upstream synthesis route for 4-Bromo-1-methyl-1H-pyrazole-3-carbaldehyde would begin with the selection of an appropriate starting material, typically a substituted hydrazine and a diketone or a beta-keto ester. One possible route would be:

1. Condensation of methyl hydrazine with 1,3-dicarbonyl compound such as diethyl oxalate to form the corresponding pyrazole ring. The result would be a 1-methylpyrazole.

2. The next step would involve halogenation. The 3-carbonyl group of 1-methlypyrazole can be converted into an aldehyde group directly or through an intermediate, like a chloro- or bromo- compound. It's typical to use a brominating agent like N-bromosuccinimide (NBS) in the presence of a radical initiator to selectively brominate the 4-position.

3. The final target compound (4-Bromo-1-methyl-1H-pyrazole-3-carbaldehyde) will be formed after rigorous purification steps, typically involving chromatography or recrystallization to ensure the high purity required for further applications or reactions.

This route would allow the sequential build-up of the target molecule with the bromine and aldehyde functionalities introduced in separate steps. Each step would involve optimization to maximize yield and purity, including careful control of temperature, solvent, and reaction time. Purity of the final compound is usually confirmed by NMR, GC-MS, or HPLC analysis.