4-(3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid

Base Information

• Chemical Name: 4-(3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid
• CAS No.: 26878-11-5
• Molecular Formula: C₁₀H₁₀N₂O₄S
• Molecular Weight: 254.266
• UNII: 60DZB69URT
• DSSTox Substance ID: DTXSID101031075
• Nikkaji Number: J2.354.686H
• Mol file: 26878-11-5.mol

Synonyms:4-(3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid;3-methyl-1-(4'-sulfophenyl)-5-pyrazolone;CBDivE_001962;Cambridge id 5104344;SCHEMBL395368;SCHEMBL2911214;DTXSID101031075;BDBM50443528;CCG-22763;STK398269;1-p-Sulfophenyl-3-methyl-5-pyrazolon;AKOS000313387;3-Methyl-1-(4-sulfophenyl)-5-pyrazolone;1-(4-sulphophenyl)-3-methyl-5-pyrazolone;MLS-0315656.0001;1-(P-SULFOPHENYL)-3-METHYL-5-PYRAZOLONE;3-METHYL-1-(P-SULFOPHENYL)-5-PYRAZOLONE;1-(P-SULFOPHENYL)-3-METHYLPYRAZOLIN-5-ONE;3-METHYL-1-(4-SULFOPHENYL)PYRAZOLIN-5-ONE;5-hydroxy-3-methyl-1-(4-sulfophenyl)-1H-pyrazole;4-(3-Methyl-5-hydroxy-1H-pyrazole-1-yl)benzenesulfonic acid;Benzenesulfonic acid, 4-(5-hydroxy-3-methyl-1H-pyrazol-1-yl)-;P-(3-METHYL-5-OXO-2-PYRAZOLIN-1-YL)BENZENESULFONIC ACID;4-(3-METHYL-5-OXO-4,5-DIHYDROPYRAZOL-1-YL) BENZENESULFONIC ACID;4-(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL)BENZENESULFONIC ACID;26878-11-5

Chemical Property of 4-(3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid

Chemical Property:

• XLogP3: 0.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 254.03612798
• Heavy Atom Count: 17
• Complexity: 443

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC(=O)N(N1)C2=CC=C(C=C2)S(=O)(=O)O

Technology Process of 4-(3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid

There total 8 articles about 4-(3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

ethyl acetoacetate (141-97-9) + 4-hydrazino-benzenesulfonic acid (98-71-5) → 1-(4'-sulfophenyl)-3-methylpyrazol-5-one (26878-11-5)

Guidance literature:

With acetic acid;

Reference yield:

edaravone (89-25-8) → 1-(4'-sulfophenyl)-3-methylpyrazol-5-one (26878-11-5)

Guidance literature:

With sulfuric acid; at 200 - 220 ℃;

Reference yield:

4-methyleneoxetan-2-one (674-82-8,2130-41-8) + 4-hydrazino-benzenesulfonic acid (98-71-5) → 1-(4'-sulfophenyl)-3-methylpyrazol-5-one (26878-11-5)

Guidance literature:

With water;

DOI:10.1021/ie50361a004

upstream raw materials:

4-methyleneoxetan-2-one

4-hydrazino-benzenesulfonic acid

ethyl acetoacetate

acetoacetamido

Downstream raw materials:

4-(5-benzoyloxy-3-methyl-pyrazol-1-yl)-benzenesulfonyl chloride

4-{4-[2-(3-ethyl-3H-benzothiazol-2-ylidene)-ethylidene]-3-methyl-5-oxo-4,5-dihydro-pyrazol-1-yl}-benzenesulfonic acid

4-{3-methyl-5-oxo-4-[(1,3,3-trimethyl-indolin-2-yliden)-ethylidene]-4,5-dihydro-pyrazol-1-yl}-benzenesulfonyloic acid

Refernces

• 1、 -. "Process for the preparation of sulfuric acid semiester ethylsulfonyl compounds of aminophenols, aminobenzanilides or phenylpyrazolones by esterification with sulfuric acid and/or sulfur trioxide in a kneader". . . Retrieved 2008/06/13.