Description

4-Isothiocyanato-3,5-Dimethyl-1-(2-Methyl-Benzyl)-1H-Pyrazole is a specialized pyrazole derivative functionalized with an isothiocyanate group, serving as a critical building block in advanced organic synthesis. Its primary value lies in its role as a versatile electrophilic coupling agent, enabling the efficient introduction of the thiourea pharmacophore into target molecules under mild conditions. This compound is essential for research and development chemists in the pharmaceutical and agrochemical industries, particularly for creating novel active ingredients and conducting structure-activity relationship (SAR) studies.

Application

• Pharmaceutical Intermediate: Key precursor in the synthesis of novel drug candidates, especially those targeting kinase inhibition or requiring thiourea-linked scaffolds.
• Agrochemical Research: Used to develop new herbicides, fungicides, and insecticides by acting as a reactive handle for constructing bioactive molecules.
• Chemical Biology Probe Synthesis: Employed to create activity-based probes (ABPs) for labeling and studying enzyme active sites, leveraging the reactive isothiocyanate group.
• Material Science: Potential monomer or cross-linking agent in the development of specialty polymers with unique thermal or mechanical properties.
• Custom Synthesis & Contract Manufacturing: Supplied to CDMOs (Contract Development and Manufacturing Organizations) for client-specific synthetic projects requiring this precise chemical handle.

Basic Information

Product Name	4-Isothiocyanato-3,5-Dimethyl-1-(2-Methyl-Benzyl)-1H-Pyrazole
CAS No.	1004193-68-3
Molecular Formula	C14H15N3S
Molecular Weight	257.35 g/mol
Synonyms	1-(2-Methylbenzyl)-3,5-dimethyl-1H-pyrazole-4-isothiocyanate; 3,5-Dimethyl-1-(2-methylbenzyl)-1H-pyrazole-4-isothiocyanate; 4-Isothiocyanato-3,5-dimethyl-1-[(2-methylphenyl)methyl]-1H-pyrazole; 1H-Pyrazole-4-isothiocyanate, 3,5-dimethyl-1-[(2-methylphenyl)methyl]-
EINECS	Contact for details

Quality Control

Every batch of 4-Isothiocyanato-3,5-Dimethyl-1-(2-Methyl-Benzyl)-1H-Pyrazole undergoes rigorous analytical testing to ensure identity, purity, and consistency. Our quality assurance protocols are designed to meet the stringent requirements of research and pre-clinical development. A comprehensive Certificate of Analysis (COA) detailing purity (typically by HPLC), identity confirmation (by IR and NMR), and impurity profile is provided with each shipment to support your regulatory and R&D documentation needs.

Storage

Preserve in a tightly closed container, protected from light. Store in a cool, dry, and well-ventilated place at a controlled room temperature (15-25°C). Due to its hygroscopic (moisture-sensitive) nature, the container must be kept tightly sealed under an inert atmosphere (e.g., nitrogen or argon) after opening to prevent degradation. Keep away from heat and incompatible materials.

Specification

Item	Specification
Appearance	White to off-white crystalline powder
Identification (IR)	Conforms to structure
Purity (HPLC)	≥ 97.0%
Water Content (KF)	≤ 0.5%
Residue on Ignition	≤ 0.1%

Note: Specifications can be tailored. Please contact us for the detailed technical data sheet of a specific grade.