Description

3H-Pyrazol-3-one, 2,4-dihydro-2-(4-((2-hydroxyethyl)sulfonyl)phenyl)-5-methyl- (CAS No. 21951-34-8) is a high-purity organic compound with the molecular formula C₁₂H₁₄N₂O₄S. This specialized chemical features a pyrazolone core substituted with a 4-((2-hydroxyethyl)sulfonyl)phenyl group and a methyl group at the 5-position, making it a valuable intermediate for pharmaceutical and agrochemical research. With an IUPAC name of 2-[4-(2-hydroxyethylsulfonyl)phenyl]-5-methyl-4H-pyrazol-3-one, it is characterized by its sulfonyl and hydroxyl functional groups, which enhance its reactivity and solubility in polar solvents. This compound is supplied with comprehensive analytical data, including HPLC purity, NMR, and MS spectra, ensuring reliability for synthetic applications. Ideal for researchers developing novel heterocyclic compounds, it is stored under inert conditions to maintain stability.

Properties

• CAS Number: 21951-34-8
• Complexity: 472
• IUPAC Name: 2-[4-(2-hydroxyethylsulfonyl)phenyl]-5-methyl-4H-pyrazol-3-one
• InChI: InChI=1S/C12H14N2O4S/c1-9-8-12(16)14(13-9)10-2-4-11(5-3-10)19(17,18)7-6-15/h2-5,15H,6-8H2,1H3
• InChI Key: HYQYPARBQHUKAB-UHFFFAOYSA-N
• Exact Mass: 282.06742811
• Molecular Formula: C12H14N2O4S
• Molecular Weight: 282.32
• SMILES: CC1=NN(C(=O)C1)C2=CC=C(C=C2)S(=O)(=O)CCO
• Topological: 95.4
• Monoisotopic Mass: 282.06742811
• Synonyms: 3H-Pyrazol-3-one, 2,4-dihydro-2-[4-[(2-hydroxyethyl)sulfonyl]phenyl]-5-methyl-, EINECS 244-678-8, DTXSID0066743, 2,4-Dihydro-2-[4-[(2-hydroxyethyl)sulphonyl]phenyl]-5-methyl-3H-pyrazol-3-one, 2,4-Dihydro-2-(4-((2-hydroxyethyl)sulphonyl)phenyl)-5-methyl-3H-pyrazol-3-one, 2-Pyrazolin-5-one, 1-(p-((2-hydroxyethyl)sulfonyl)phenyl)-3-methyl-, 3H-Pyrazol-3-one, 2,4-dihydro-2-(4-((2-hydroxyethyl)sulfonyl)phenyl)-5-methyl-, DTXCID8036576, 244-678-8, 21951-34-8, 2-[4-(2-hydroxyethylsulfonyl)phenyl]-5-methyl-4H-pyrazol-3-one, 1-(4-beta-Hydroxyethylsulfonylphenyl)-3-methyl-5-pyrazolone, 2,4-dihydro-2-[4-[(2-hydroxyethyl)sulfonyl]phenyl]-5-methyl-3h-pyrazol-3-one, A837J8M5FP, SCHEMBL3410994, HYQYPARBQHUKAB-UHFFFAOYSA-N, NS00027003

Application

This compound serves as a key intermediate in the synthesis of biologically active molecules, particularly in the development of pharmaceuticals targeting inflammation and metabolic disorders. Its pyrazolone scaffold is widely utilized in medicinal chemistry for designing enzyme inhibitors and receptor modulators. Additionally, it finds applications in agrochemical research for creating novel herbicides and fungicides due to its reactive sulfonyl group.

Safety and Hazards

GHS Hazard Statements

• Not Classified
• Reported as not meeting GHS hazard criteria by 9 of 9 companies. For more detailed information, please visit ECHA C&L website.

Hazard Classes and Categories

• Not Classified

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