Cas no 1036757-43-3 (1-(2-Methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole)

1-(2-Methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is a boronic ester derivative of pyrazole, commonly utilized as an intermediate in Suzuki-Miyaura cross-coupling reactions. The presence of the 4,4,5,5-tetramethyl-1,3,2-dioxaborolane group enhances its stability and solubility in organic solvents, facilitating handling and storage. The 2-methylpropyl substituent on the pyrazole nitrogen further improves steric and electronic properties, making it a versatile building block in pharmaceutical and agrochemical synthesis. Its high purity and consistent reactivity make it suitable for applications requiring precise borylation. This compound is particularly valuable in constructing complex heterocyclic frameworks due to its reliable performance under mild reaction conditions.
1-(2-Methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole structure
1036757-43-3 structure
Product Name:1-(2-Methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CAS No:1036757-43-3
MF:C13H23BN2O2
MW:250.144923448563
CID:1026069
PubChem ID:59325399
Update Time:2025-05-25

1-(2-Methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole Chemical and Physical Properties

Names and Identifiers

    • 1-(2-Methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
    • 1-(2-methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
    • 1-Isobutyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
    • AGN-PC-0CUNV7
    • AK-38139
    • ANW-44884
    • CTK8B4384
    • KB-12448
    • MolPort-020-005-467
    • SureCN1571631
    • 1-Isobutyl-1H-pyrazole-3-boronic acid pinacol ester
    • 1H-Pyrazole, 1-(2-Methylpropyl)-3-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-
    • 1-isobutyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1{H}-pyrazole
    • 2223047-52-5
    • SCHEMBL1571631
    • STL584600
    • AKOS015921063
    • G50236
    • DTXSID80731522
    • Z2049731242
    • CS-0306239
    • EN300-232810
    • 1036757-43-3
    • 1-(2-methylpropyl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
    • DB-059032
    • MDL： MFCD16659008
    • Inchi： 1S/C13H23BN2O2/c1-10(2)9-16-8-7-11(15-16)14-17-12(3,4)13(5,6)18-14/h7-8,10H,9H2,1-6H3
    • InChI Key： OPNPCVUKFYMRJM-UHFFFAOYSA-N
    • SMILES： O1B(C2C=CN(CC(C)C)N=2)OC(C)(C)C1(C)C

Computed Properties

  • Exact Mass: 250.1852581g/mol
  • Monoisotopic Mass: 250.1852581g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 18
  • Rotatable Bond Count: 3
  • Complexity: 291
  • 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
  • Topological Polar Surface Area: 36.3?2

1-(2-Methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole Related Literature

Additional information on 1-(2-Methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Comprehensive Overview of 1-(2-Methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CAS No. 1036757-43-3)

The compound 1-(2-Methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CAS No. 1036757-43-3) is a boronic ester derivative of pyrazole, a heterocyclic aromatic organic compound. This molecule has garnered significant attention in the field of medicinal chemistry and organic synthesis due to its unique structural features and versatile applications. The presence of the 4,4,5,5-tetramethyl-1,3,2-dioxaborolane moiety makes it a valuable intermediate in Suzuki-Miyaura cross-coupling reactions, a widely used method for forming carbon-carbon bonds in pharmaceutical and materials science research.

In recent years, the demand for boron-containing compounds has surged, driven by their utility in drug discovery and agrochemical development. Researchers are particularly interested in 1-(2-Methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole due to its stability and reactivity under mild conditions. The compound's pyrazole ring is a common pharmacophore found in many bioactive molecules, including anti-inflammatory and anticancer agents. This dual functionality—combining a boronic ester with a pyrazole scaffold—makes it a promising candidate for further exploration in targeted therapeutics.

One of the most frequently searched topics related to this compound is its role in proteolysis-targeting chimeras (PROTACs), a cutting-edge technology in drug development. PROTACs leverage small molecules like 1-(2-Methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole to degrade disease-causing proteins selectively. This approach has gained traction in oncology and neurodegenerative disease research, aligning with the growing interest in precision medicine and targeted protein degradation.

From a synthetic chemistry perspective, the compound's CAS No. 1036757-43-3 is often referenced in patents and academic publications focusing on C-H functionalization and transition-metal catalysis. Its compatibility with palladium and nickel catalysts makes it a preferred choice for constructing complex molecular architectures. Additionally, the 2-methylpropyl substituent enhances its lipophilicity, which is crucial for improving membrane permeability in drug design—a key consideration in modern pharmacokinetic optimization.

Environmental and regulatory trends also highlight the importance of sustainable chemistry practices. The stability of 1-(2-Methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole under aqueous conditions reduces waste generation during synthesis, addressing the demand for green chemistry solutions. This aligns with the broader industry shift toward eco-friendly reagents and atom-efficient reactions, topics frequently discussed in scientific forums and search queries.

In summary, 1-(2-Methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CAS No. 1036757-43-3) represents a multifaceted tool for researchers exploring drug discovery, catalysis, and material science. Its structural versatility and alignment with contemporary scientific priorities ensure its continued relevance in both academic and industrial settings.

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