Cas no 113100-62-2 (1H-Pyrazole-4-carbonylchloride, 3-methyl-1-(1-methylethyl)-)

1H-Pyrazole-4-carbonylchloride, 3-methyl-1-(1-methylethyl)-, is a versatile acyl chloride derivative used as a key intermediate in organic synthesis, particularly in the preparation of pyrazole-based compounds. Its reactive carbonyl chloride group enables efficient acylation reactions, making it valuable for constructing amides, esters, and other functionalized derivatives. The 3-methyl and 1-isopropyl substituents enhance steric and electronic properties, influencing reactivity and selectivity in target transformations. This compound is particularly useful in pharmaceutical and agrochemical research, where pyrazole scaffolds are prevalent. High purity and consistent quality ensure reliable performance in synthetic applications. Proper handling under inert conditions is recommended due to its moisture sensitivity.
1H-Pyrazole-4-carbonylchloride, 3-methyl-1-(1-methylethyl)- structure
113100-62-2 structure
Product Name:1H-Pyrazole-4-carbonylchloride, 3-methyl-1-(1-methylethyl)-
CAS No:113100-62-2
MF:C8H11ClN2O
MW:186.638740777969
CID:130046
PubChem ID:14329388
Update Time:2025-11-02

1H-Pyrazole-4-carbonylchloride, 3-methyl-1-(1-methylethyl)- Chemical and Physical Properties

Names and Identifiers

    • 1H-Pyrazole-4-carbonylchloride, 3-methyl-1-(1-methylethyl)-
    • 1-Isopropyl-3-methyl-1H-pyrazole-4-carbonyl chloride
    • ACMC-20mhgg
    • AGN-PC-0012PN
    • ALBB-013438
    • CTK0H2924
    • MolPort-004-762-203
    • SBB073796
    • 1H-Pyrazole-4-carbonyl chloride, 3-methyl-1-(1-methylethyl)- (9CI)
    • DTXSID50559013
    • 3-Methyl-1-(propan-2-yl)-1H-pyrazole-4-carbonyl chloride
    • 113100-62-2
    • AKOS005174163
    • 1-ISOPROPYL-3-METHYL-1H-PYRAZOLE-4-CARBONYLCHLORIDE
    • 3-methyl-1-propan-2-ylpyrazole-4-carbonyl chloride
    • 1H-Pyrazole-4-carbonyl chloride,3-methyl-1-(1-methylethyl)-(9ci)
    • SCHEMBL10671065
    • MDL: MFCD13174102
    • Inchi: 1S/C8H11ClN2O/c1-5(2)11-4-7(8(9)12)6(3)10-11/h4-5H,1-3H3
    • InChI Key: IOHWFEIKEHDXAQ-UHFFFAOYSA-N
    • SMILES: ClC(C1C(C)=NN(C=1)C(C)C)=O

Computed Properties

  • Exact Mass: 186.05613
  • Monoisotopic Mass: 186.0559907g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 2
  • Complexity: 184
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.8
  • Topological Polar Surface Area: 34.9?2

Experimental Properties

  • PSA: 34.89

1H-Pyrazole-4-carbonylchloride, 3-methyl-1-(1-methylethyl)- Pricemore >>

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Additional information on 1H-Pyrazole-4-carbonylchloride, 3-methyl-1-(1-methylethyl)-

Exploring the Versatile Applications of 1H-Pyrazole-4-carbonylchloride, 3-methyl-1-(1-methylethyl)- (CAS 113100-62-2)

In the realm of organic chemistry, 1H-Pyrazole-4-carbonylchloride, 3-methyl-1-(1-methylethyl)- (CAS 113100-62-2) stands out as a highly specialized intermediate with significant potential in pharmaceutical and agrochemical synthesis. This compound, often referred to as 3-methyl-1-isopropyl-1H-pyrazole-4-carbonyl chloride, is gaining attention due to its unique structural properties and reactivity. Researchers and industry professionals are increasingly exploring its applications in drug discovery, particularly in the development of novel kinase inhibitors and anti-inflammatory agents.

The molecular structure of 1H-Pyrazole-4-carbonylchloride features a reactive carbonyl chloride group attached to the pyrazole ring, making it an excellent building block for amide bond formation. This characteristic has made it particularly valuable in peptide mimetics and small molecule drug design. Recent studies have highlighted its utility in creating heterocyclic compounds with potential biological activity, aligning with current trends in targeted therapy development.

From a synthetic chemistry perspective, 3-methyl-1-(1-methylethyl)-1H-pyrazole-4-carbonyl chloride offers several advantages. Its isopropyl group provides steric hindrance that can influence the selectivity of subsequent reactions, while the methyl group at the 3-position contributes to the compound's stability. These features make it particularly useful in asymmetric synthesis and the creation of chiral auxiliaries, topics that are currently trending in green chemistry discussions.

The pharmaceutical industry has shown growing interest in pyrazole derivatives like CAS 113100-62-2, especially in the context of personalized medicine. Recent publications have explored its potential in developing selective enzyme inhibitors, with particular focus on COX-2 inhibitors and JAK-STAT pathway modulators. These applications align with current healthcare trends toward precision medicine and targeted drug delivery systems.

In material science, researchers are investigating the use of 1H-Pyrazole-4-carbonylchloride derivatives in creating functional polymers and coordination complexes. The compound's ability to form stable complexes with various metals has potential applications in catalysis and sensor technology, areas that are receiving increased attention due to the growing demand for environmental monitoring solutions and sustainable industrial processes.

Quality control and analytical characterization of 3-methyl-1-isopropyl-1H-pyrazole-4-carbonyl chloride typically involve advanced techniques such as HPLC, NMR spectroscopy, and mass spectrometry. These methods ensure the compound meets the stringent purity requirements for pharmaceutical applications, addressing current industry concerns about impurity profiling and quality by design (QbD) principles.

The synthesis and application of 1H-Pyrazole-4-carbonylchloride, 3-methyl-1-(1-methylethyl)- continue to evolve with advancements in flow chemistry and continuous manufacturing. These innovative approaches are particularly relevant given the current emphasis on process intensification and sustainable chemical production in the pharmaceutical industry.

From a commercial perspective, the market for pyrazole-based intermediates like CAS 113100-62-2 is expanding, driven by increasing R&D investments in small molecule therapeutics. The compound's versatility makes it valuable for contract research organizations (CROs) and drug discovery platforms, particularly those focusing on fragment-based drug design and combinatorial chemistry.

Storage and handling of 3-methyl-1-(1-methylethyl)-1H-pyrazole-4-carbonyl chloride require standard precautions for acid chlorides, including protection from moisture and proper ventilation. These considerations are particularly important in light of growing industry focus on laboratory safety protocols and chemical handling best practices.

Future research directions for 1H-Pyrazole-4-carbonylchloride derivatives may explore their potential in bioconjugation chemistry and prodrug development, areas that are gaining traction in biopharmaceutical research. The compound's unique properties position it well for applications in antibody-drug conjugates (ADCs) and other targeted therapeutic modalities that are currently at the forefront of oncology drug development.

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