Cas no 58011-68-0 (Pyrazolate)

Pyrazolate is a heterocyclic compound featuring a pyrazole core, widely utilized in coordination chemistry and catalysis due to its versatile binding properties. Its ability to act as a bridging or chelating ligand makes it valuable in constructing metal-organic frameworks (MOFs) and polynuclear complexes. Pyrazolate derivatives exhibit strong thermal and chemical stability, enhancing their suitability for high-temperature applications and catalytic processes. The compound's rigid structure and electron-rich nature facilitate precise control over molecular architectures, making it advantageous in materials science and supramolecular chemistry. Additionally, pyrazolate-based ligands are employed in photoluminescent and magnetic materials, leveraging their tunable electronic properties for specialized applications.
Pyrazolate structure
Pyrazolate structure
Product Name:Pyrazolate
CAS No:58011-68-0
MF:C19H16N2O4SCl2
MW:439.31234
CID:370628
PubChem ID:42619
Update Time:2025-10-22

Pyrazolate Chemical and Physical Properties

Names and Identifiers

    • PYRAZOLATE
    • (2,4-dichlorophenyl)(1,3-dimethyl-5-(((4-methylphenyl)sulfonyl)oxy)-1h-pyrazol-4-yl)-methanon
    • (2,4-dichlorophenyl)(1,3-dimethyl-5-(((4-methylphenyl)sulfonyl)oxy)-methanon
    • 4-(2,4-dichlorobenzoyl)-1,3-dimethyl-1h-pyrazol-4-op-toluenesulfonate
    • 4-(2,4-dichlorobenzoyl)-1,3-dimethyl-5-pyrazolylp-toluenesulfonate
    • sw-751
    • SANBIRD
    • PYRAZOLYNATE
    • [4-(2,4-dichlorobenzoyl)-2,5-dimethylpyrazol-3-yl] 4-methylbenzenesulfonate
    • Methanone,(2,4-dichlorophenyl)[1,3-dimethyl-5-[[(4-methylphenyl)sulfonyl]oxy]-1H-pyrazol-4-yl]-
    • Pyrazolynate Solution
    • (2,4-dichlorophenyl)[1,3-dimethyl-5-[[(4-methylphenyl)sulfonyl]oxy]-1H-pyrazol-4-yl]methanone
    • 4-(2,4-dichlorobenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl 4-methylbenzene-1-sulfonate
    • 4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl toluene-4-sulfonate
    • [4-(2,4-dichlorobenzoyl)-2,5-dimethyl-pyrazol-3-yl] 4-methylbenzenesulfonate
    • Methanone, (2,4-dichlorophenyl)[1,3-dimethyl-5-[[(4-methylphenyl)sulfonyl]oxy]-1H-pyrazol-4-yl]-
    • 5-25-02-00093 (Beilstein Handbook Reference)
    • CHEBI:8657
    • 1H-Pyrazol-4-ol, 4-(2,4-dichlorobenzoyl)-1,3-dimethyl-, p-toluenesulfonate
    • DTXSID1058133
    • ASRAWSBMDXVNLX-UHFFFAOYSA-N
    • DTXCID7031901
    • 4-(2,4-dichlorobenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl 4-methylbenzenesulfonate
    • 58011-68-0
    • BRN 0860937
    • UNII-W6095Q94N6
    • NS00015458
    • (4-(2,4-dichlorobenzoyl)-2,5-dimethyl-pyrazol-3-yl) 4-methylbenzenesulfonate
    • Methanone, (2,4-dichlorophenyl)(1,3-dimethyl-5-(((4-methylphenyl)sulfonyl)oxy)-1H-pyrazol-4-yl)-
    • Pyrazolynate, PESTANAL(R), analytical standard
    • AKOS040744404
    • Pyrazolynate [ISO]
    • F81207
    • H-468T
    • Q27108131
    • W6095Q94N6
    • A-544
    • SCHEMBL54517
    • 4-(2,4-Dichlorobenzoyl)-1,3-dimethyl-5-pyrazolyl p-toluenesulfonate
    • (2,4-DICHLOROPHENYL)(1,3-DIMETHYL-5-(((4-METHYLPHENYL)SULFONYL)OXY)-1H-PYRAZOL-4-YL)METHANONE
    • Pyrazolate
    • MDL: MFCD00274603
    • Inchi: InChI=1S/C19H16Cl2N2O4S/c1-11-4-7-14(8-5-11)28(25,26)27-19-17(12(2)22-23(19)3)18(24)15-9-6-13(20)10-16(15)21/h4-10H,1-3H3
    • InChI Key: ASRAWSBMDXVNLX-UHFFFAOYSA-N
    • SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C(=NN2C)C)C(=O)C3=C(C=C(C=C3)Cl)Cl

Computed Properties

  • Exact Mass: 438.02100
  • Monoisotopic Mass: 438.0207836g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 28
  • Rotatable Bond Count: 5
  • Complexity: 663
  • 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
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: nothing
  • Topological Polar Surface Area: 86.6?2

Experimental Properties

  • Color/Form: White crystals
  • Density: 1.2815 (rough estimate)
  • Refractive Index: 1.6000 (estimate)
  • PSA: 86.64000
  • LogP: 5.42320
  • Solubility: Water (㎎ /ml)

Pyrazolate Security Information

  • WGK Germany:3
  • Hazard Category Code: 20
  • Safety Instruction: S26; S36/37/39; S45
  • RTECS:TA1841000
  • Hazardous Material Identification: Xi
  • Risk Phrases:R36/37/38

Pyrazolate Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
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Additional information on Pyrazolate

Introduction to Pyrazolate (CAS No. 58011-68-0)

Pyrazolate (CAS No. 58011-68-0) is a versatile organic compound that has gained significant attention in the fields of medicinal chemistry, materials science, and catalysis. This compound, characterized by its unique pyrazole-based structure, offers a wide range of applications due to its chemical properties and reactivity. In this comprehensive introduction, we will delve into the chemical structure, synthesis methods, physical and chemical properties, and the latest research findings related to Pyrazolate.

The chemical structure of Pyrazolate is defined by its pyrazole ring, which consists of two nitrogen atoms and three carbon atoms. This aromatic heterocycle is known for its stability and reactivity, making it a valuable building block in organic synthesis. The presence of the pyrazole ring imparts unique electronic and steric properties to the molecule, which can be exploited in various chemical reactions and applications.

The synthesis of Pyrazolate can be achieved through several methods, including the reaction of hydrazine with α-haloketones or α-halocarboxylic acids. One common approach involves the condensation of hydrazine with an appropriate ketone or aldehyde, followed by cyclization to form the pyrazole ring. Recent advancements in green chemistry have led to the development of more environmentally friendly synthesis methods, such as microwave-assisted synthesis and solvent-free conditions, which reduce waste and energy consumption.

In terms of physical properties, Pyrazolate is typically a solid at room temperature with a melting point ranging from 120°C to 150°C, depending on the specific substituents attached to the pyrazole ring. It is generally soluble in polar solvents such as water, ethanol, and dimethyl sulfoxide (DMSO). The solubility profile of Pyrazolate can be fine-tuned by modifying the substituents on the pyrazole ring, which is particularly useful in pharmaceutical applications where solubility is a critical parameter.

The chemical reactivity of Pyrazolate is influenced by its electron-withdrawing or electron-donating substituents. For instance, electron-withdrawing groups such as nitro or cyano can enhance the electrophilic character of the pyrazole ring, making it more reactive towards nucleophiles. Conversely, electron-donating groups like methoxy or amino can increase the nucleophilic character of the ring, facilitating reactions with electrophiles. This tunable reactivity makes Pyrazolate an excellent candidate for use in various synthetic transformations.

In medicinal chemistry, Pyrazolate-based compounds have shown promising activity in several therapeutic areas. For example, recent studies have demonstrated that certain derivatives of Pyrazolate exhibit potent anti-inflammatory and analgesic properties. These compounds are being investigated for their potential use in treating chronic pain and inflammatory diseases such as arthritis. Additionally, some Pyrazolate-based molecules have shown antiviral activity against various pathogens, including influenza and herpes viruses.

In materials science, Pyrazolate-containing compounds are used as ligands in coordination chemistry to form metal-organic frameworks (MOFs). These MOFs have applications in gas storage and separation, catalysis, and sensing due to their high surface area and tunable pore size. The ability to tailor the properties of MOFs by modifying the pyrazole ligand has led to significant advancements in this field.

Catalysis is another area where Pyrazolate-based compounds have found extensive use. As ligands for transition metal catalysts, these compounds can improve catalytic efficiency and selectivity in various reactions such as hydrogenation, oxidation, and cross-coupling reactions. Recent research has focused on developing chiral pyrazole ligands for asymmetric catalysis, which is crucial for synthesizing enantiomerically pure pharmaceuticals.

The environmental impact of chemicals is an increasingly important consideration in modern chemistry. Studies on the biodegradability and ecotoxicity of Pyrazolate-based compounds have shown that many derivatives are biodegradable under aerobic conditions and have low toxicity to aquatic organisms. This makes them suitable for use in environmentally conscious applications.

In conclusion, Pyrazolate (CAS No. 58011-68-0) is a multifaceted compound with a wide range of applications in medicinal chemistry, materials science, and catalysis. Its unique chemical structure and tunable properties make it a valuable tool for researchers and chemists working in these fields. Ongoing research continues to uncover new uses and improvements for this versatile compound, ensuring its relevance in future scientific advancements.

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