≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Information
Desmethyl Celecoxib (compound 3b), an analog of Celecoxib with the optimal yield of 75%, is a selective inhibitor ofcyclooxygenase-2 (COX-2)with anti-inflammatory activities.
Targets
COX-2
| Pubchem Sid | 504764135 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504764135 |
| Canonical Smiles | C1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F |
| IUPAC Name | 4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide |
| InChIKey | MQPLMBSDWYIIID-UHFFFAOYSA-N |
| INCHI | 1S/C16H12F3N3O2S/c17-16(18,19)15-10-14(11-4-2-1-3-5-11)22(21-15)12-6-8-13(9-7-12)25(20,23)24/h1-10H,(H2,20,23,24) |
| Isomeric SMILES | C1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F |
| Molecular Weight | 367.35 |
| Reaxy-Rn | 7724428 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7724428&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Pyrazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrazoles |
| Alternative Parents | Benzenesulfonamides Benzenesulfonyl compounds Organosulfonamides Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylpyrazole - Benzenesulfonamide - Benzenesulfonyl group - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. |
| External Descriptors | Not available |
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 H2206565 | Certificate of Analysis | May 12, 2025 | D412531 |
| H2206566 | Certificate of Analysis | May 12, 2025 | D412531 |
| H2206567 | Certificate of Analysis | May 12, 2025 | D412531 |
| H2206568 | Certificate of Analysis | May 12, 2025 | D412531 |
| Solubility | Solubility (25°C) In vitro DMSO: 73 mg/mL (198.72 mM); Ethanol: 73 mg/mL (198.72 mM); Water: Insoluble; |
|---|---|
| Molecular Weight | 367.300 g/mol |
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 3 |
| Exact Mass | 367.06 Da |
| Monoisotopic Mass | 367.06 Da |
| Topological Polar Surface Area | 86.400 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 550.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
