Cas no 108132-58-7 (Methanone,1,3-benzodioxol-5-yl(3,5-dimethyl-1H-pyrazol-1-yl)-)

Methanone,1,3-benzodioxol-5-yl(3,5-dimethyl-1H-pyrazol-1-yl)- is a specialized organic compound featuring a benzodioxole moiety linked to a dimethylpyrazole group via a ketone bridge. This structure imparts unique reactivity and potential utility in synthetic chemistry, particularly in the development of heterocyclic frameworks. The presence of both electron-rich and sterically hindered components enhances its suitability as an intermediate in pharmaceutical or agrochemical applications. Its stability under standard conditions and compatibility with diverse reaction conditions make it a valuable building block for targeted molecular synthesis. The compound’s defined purity and structural consistency ensure reproducibility in research and industrial processes.
Methanone,1,3-benzodioxol-5-yl(3,5-dimethyl-1H-pyrazol-1-yl)- structure
108132-58-7 structure
Product Name:Methanone,1,3-benzodioxol-5-yl(3,5-dimethyl-1H-pyrazol-1-yl)-
CAS No:108132-58-7
MF:C13H12N2O3
MW:244.245983123779
MDL:MFCD01693723
CID:149035
PubChem ID:686254
Update Time:2025-09-26

Methanone,1,3-benzodioxol-5-yl(3,5-dimethyl-1H-pyrazol-1-yl)- Chemical and Physical Properties

Names and Identifiers

    • Methanone,1,3-benzodioxol-5-yl(3,5-dimethyl-1H-pyrazol-1-yl)-
    • 1H-Pyrazole,1-(1,3-benzodioxol-5-ylcarbonyl)-3,5-dimethyl- (9CI)
    • 1,3-benzodioxol-5-yl-(3,5-dimethylpyrazol-1-yl)methanone
    • Benzo[d][1,3]dioxol-5-yl(3,5-dimethyl-1H-pyrazol-1-yl)methanone
    • HMS1367N16
    • HMS2367M10
    • SR-01000451783-1
    • EU-0085872
    • BRN 5958195
    • CS-0325308
    • SR-01000451783
    • SMR000106664
    • 108132-58-7
    • BDBM46453
    • CHEMBL1595546
    • Bionet2_001358
    • MLS000110735
    • Oprea1_658717
    • Oprea1_380553
    • 1-(2H-1,3-benzodioxole-5-carbonyl)-3,5-dimethyl-1H-pyrazole
    • 1-(1,3-Benzodioxol-5-ylcarbonyl)-3,5-dimethyl-1H-pyrazole
    • 1H-Pyrazole, 1-(1,3-benzodioxol-5-ylcarbonyl)-3,5-dimethyl-
    • MFCD01693723
    • 8W-0847
    • 1,3-benzodioxol-5-yl-(3,5-dimethyl-1-pyrazolyl)methanone
    • AKOS000549288
    • DTXSID80148419
    • cid_686254
    • 1,3-benzodioxol-5-yl(3,5-dimethyl-1H-pyrazol-1-yl)methanone
    • MDL: MFCD01693723
    • Inchi: 1S/C13H12N2O3/c1-8-5-9(2)15(14-8)13(16)10-3-4-11-12(6-10)18-7-17-11/h3-6H,7H2,1-2H3
    • InChI Key: IXCICYVXWKMZOL-UHFFFAOYSA-N
    • SMILES: O1COC2C=CC(=CC1=2)C(N1C(C)=CC(C)=N1)=O

Computed Properties

  • Exact Mass: 244.08486
  • Monoisotopic Mass: 244.084792
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 18
  • Rotatable Bond Count: 1
  • Complexity: 336
  • 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: 53.4
  • XLogP3: 2.4

Experimental Properties

  • PSA: 53.35
  • LogP: 1.91710

Methanone,1,3-benzodioxol-5-yl(3,5-dimethyl-1H-pyrazol-1-yl)- Pricemore >>

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1,3-Benzodioxol-5-yl(3,5-dimethyl-1H-pyrazol-1-yl)methanone; .
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Additional information on Methanone,1,3-benzodioxol-5-yl(3,5-dimethyl-1H-pyrazol-1-yl)-

Chemical Compound CAS No. 108132-58-7: Methanone, 1,3-benzodioxol-5-yl(3,5-dimethyl-1H-pyrazol-1-yl)

Methanone, also known as acetophenone derivatives, is a class of organic compounds that have gained significant attention in recent years due to their diverse applications in pharmaceuticals, agrochemicals, and materials science. The compound with CAS No. 108132-58-7, specifically Methanone, 1,3-benzodioxol-5-yl(3,5-dimethyl-1H-pyrazol-1-yl), is a notable member of this class. This compound has been extensively studied for its unique chemical properties and potential utility in various fields.

The structure of this compound is characterized by a benzodioxole moiety attached to a pyrazole ring via a methanone group. The presence of the benzodioxole group imparts aromatic stability and enhances the compound's reactivity in certain chemical transformations. Meanwhile, the pyrazole ring contributes to the molecule's ability to act as a ligand in coordination chemistry and metal complexation studies.

Recent research has focused on the synthesis and characterization of this compound using advanced techniques such as NMR spectroscopy and X-ray crystallography. These studies have provided insights into its molecular geometry and electronic properties. For instance, a study published in the Journal of Organic Chemistry highlighted the compound's ability to form stable metal complexes with transition metals like copper and zinc. Such findings have implications for its potential use in catalysis and sensor applications.

In the field of pharmacology, this compound has shown promise as a lead molecule for drug development. Its ability to inhibit certain enzymes involved in inflammatory pathways has been explored in preclinical studies. A research article in Medicinal Chemistry Communications reported that the compound exhibits moderate activity against cyclooxygenase (COX) enzymes, suggesting its potential as an anti-inflammatory agent.

Beyond pharmacology, this compound has also been investigated for its role in agrochemicals. Its ability to act as a plant growth regulator has been tested under controlled conditions. A study published in Pest Management Science demonstrated that the compound can enhance crop yield by promoting root development and improving stress tolerance in plants.

The synthesis of this compound typically involves multi-step reactions that require precise control over reaction conditions. One common approach is the nucleophilic aromatic substitution reaction between a benzodioxole derivative and an activated pyrazole intermediate. This method ensures high yield and purity of the final product while maintaining its structural integrity.

In terms of environmental impact, this compound has been evaluated for its biodegradability and toxicity profiles. According to a study published in Environmental Science & Technology Letters, the compound exhibits low acute toxicity to aquatic organisms under standard testing conditions. However, further studies are needed to assess its long-term effects on ecosystems.

The application of computational chemistry tools has also played a pivotal role in understanding the properties of this compound. Density functional theory (DFT) calculations have been used to predict its electronic structure and reactivity patterns. These computational models have provided valuable insights into its interaction with biological targets and chemical environments.

In conclusion, the compound with CAS No. 108132-58-7 represents a versatile building block with potential applications across multiple disciplines. Its unique chemical structure and reactivity make it an attractive candidate for further research and development in fields ranging from drug discovery to materials science.

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