Basic information
- CAS
189699-82-9- Standard SMILES
CS(=O)(=O)c1ccc(-c2cc(Cl)nn2-c2ccccc2)cc1- InChIKey
YKHNOHGHDAQJFW-UHFFFAOYSA-N- Molecular formula
- C16H13ClN2O2S
- Average molar mass
- 332.8 g/mol
- Monoisotopic mass
- 332.0386265
Names & identifiers
- Preferred name
- 1H-Pyrazole, 3-chloro-5-(4-(methylsulfonyl)phenyl)-1-phenyl-
- IUPAC
- 3-chloro-5-(4-methylsulfonylphenyl)-1-phenylpyrazole
- English name
- FR-188582
- Molecular formula
- C16H13ClN2O2S
- Molecular weight
- 332.8
Names & synonyms
FR-188582189699-82-91H-Pyrazole, 3-chloro-5-(4-(methylsulfonyl)phenyl)-1-phenyl-UNII-49893L163S49893L163S3-chloro-5-(4-methylsulfonylphenyl)-1-phenylpyrazoleSCHEMBL6778273-chloro-5-(4-methylsulfonylphenyl)-1-phenyl-pyrazoleorb1707296PHA69982HY-U00146MFCD31544384
Show more names
FR 188582,FR1885821H-Pyrazole, 3-chloro-5-[4-(methylsulfonyl)phenyl]-1-phenyl-
AKOS040741765CS-7185MS-25017FR-188582?G16139T15345Q272592533-chloro-5-(4-(methylsulfonyl)phenyl)-1-phenyl-1h-pyrazole
Database identifiers
- CAS
189699-82-9- PubChem CID
- 9840588
- UNII
- 49893L163S
- Nikkaji
- J1.509.073A
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 60.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 465
Physicochemical properties
- Boiling point
- 539.7 · 539.7±50.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- form
- Solid
- pka
- -3.8 · -3.80±0.10(Predicted)
- color
- Light yellow to yellow
- FDA UNII
- 49893 L163S · 49893L163S
Chemistry & industry
Applications
UsesFR-188582 is a highly selective inhibitor of cyclooxygenase (COX)-2, with an IC50 value of 17 nM.
Suppliers11 total
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
MedChemexpress LLC021-58955995 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
范德(北京)生物科技有限责任公司15911056312 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
上海陌孚医药科技有限公司4000862158 18117107507 · [email protected]
ChemeGen 中国18818260767 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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