Cas no 1183588-29-5 (4-Bromo-1-[(oxan-2-yl)methyl]-1H-pyrazole)

4-Bromo-1-[(oxan-2-yl)methyl]-1H-pyrazole structure
1183588-29-5 structure
Product Name:4-Bromo-1-[(oxan-2-yl)methyl]-1H-pyrazole
CAS No:1183588-29-5
MF:C9H13BrN2O
MW:245.116321325302
CID:2135332
Update Time:2025-07-18

4-Bromo-1-[(oxan-2-yl)methyl]-1H-pyrazole Chemical and Physical Properties

Names and Identifiers

    • 4-bromo-1-[(tetrahydro-2H-pyran-2-yl)methyl]-1H-Pyrazole
    • BMRLMFBUTQDGRT-UHFFFAOYSA-N
    • 4-bromo-1-(oxan-2-ylmethyl)-1H-pyrazole
    • 4-bromo-1-[(oxan-2-yl)methyl]-1H-pyrazole
    • 4-bromo-1-((tetrahydro-2H-pyran-2-yl)methyl)-1H-pyrazole
    • 4-Bromo-1-[(oxan-2-yl)methyl]-1H-pyrazole
    • Inchi: 1S/C9H13BrN2O/c10-8-5-11-12(6-8)7-9-3-1-2-4-13-9/h5-6,9H,1-4,7H2
    • InChI Key: BMRLMFBUTQDGRT-UHFFFAOYSA-N
    • SMILES: BrC1C=NN(C=1)CC1CCCCO1

Computed Properties

  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 2
  • Complexity: 168
  • Topological Polar Surface Area: 27

4-Bromo-1-[(oxan-2-yl)methyl]-1H-pyrazole Pricemore >>

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Additional information on 4-Bromo-1-[(oxan-2-yl)methyl]-1H-pyrazole

Comprehensive Overview of 4-Bromo-1-[(oxan-2-yl)methyl]-1H-pyrazole (CAS No. 1183588-29-5)

4-Bromo-1-[(oxan-2-yl)methyl]-1H-pyrazole (CAS No. 1183588-29-5) is a specialized heterocyclic compound that has garnered significant attention in pharmaceutical and agrochemical research. This brominated pyrazole derivative features a unique tetrahydropyranylmethyl substitution, which enhances its reactivity and potential applications in drug discovery. Researchers are particularly interested in its role as a versatile building block for synthesizing biologically active molecules, given its ability to participate in cross-coupling reactions and serve as a pharmacophore scaffold.

The compound’s molecular structure combines a pyrazole core with a 4-bromo substituent and a tetrahydropyranylmethyl group, making it a valuable intermediate in medicinal chemistry. Recent studies highlight its utility in developing kinase inhibitors and antimicrobial agents, aligning with the growing demand for novel therapeutic candidates. Its CAS No. 1183588-29-5 is frequently searched in scientific databases, reflecting its relevance in high-throughput screening and structure-activity relationship (SAR) studies.

In the context of green chemistry, 4-Bromo-1-[(oxan-2-yl)methyl]-1H-pyrazole has been explored for its potential in sustainable synthesis. The compound’s stability under mild reaction conditions makes it suitable for catalytic transformations, a topic of high interest in industrial R&D. Additionally, its low toxicity profile (as per available data) positions it as a safer alternative to traditional halogenated intermediates, addressing environmental concerns in chemical manufacturing.

From a commercial perspective, the demand for CAS 1183588-29-5 is driven by its applications in custom synthesis and contract research organizations (CROs). Suppliers often highlight its high purity (>98%) and compatibility with Pd-catalyzed reactions, which are critical for API development. The compound’s long-term storage stability further enhances its appeal for large-scale procurement.

Emerging trends in AI-driven drug discovery have also spotlighted 4-Bromo-1-[(oxan-2-yl)methyl]-1H-pyrazole as a candidate for virtual screening libraries. Computational models frequently incorporate its structural features to predict bioactivity against targets like G-protein-coupled receptors (GPCRs). This aligns with the pharmaceutical industry’s focus on rational drug design and fragment-based lead discovery.

In summary, 4-Bromo-1-[(oxan-2-yl)methyl]-1H-pyrazole (CAS No. 1183588-29-5) represents a multifaceted tool for modern chemical research. Its synthetic flexibility, biological relevance, and commercial accessibility make it a compound of enduring interest across academia and industry. Future studies may explore its derivatives for niche applications in material science or bioconjugation, further expanding its utility.

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