4-[4-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide

C22H15ClF3N3O2S — CID 19041249

IUPAC4-[4-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2c(-c3ccc(Cl)cc3)c(C(F)(F)F)nn2-c2ccccc2)cc1
InChIInChI=1S/C22H15ClF3N3O2S/c23-16-10-6-14(7-11-16)19-20(15-8-12-18(13-9-15)32(27,30)31)29(17-4-2-1-3-5-17)28-21(19)22(24,25)26/h1-13H,(H2,27,30,31)
InChIKeyAGZJFBOHIXWHAJ-UHFFFAOYSA-N
MW477.90 g/mol
LogP5.53
Rot. Bonds4

About 4-[4-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide

4-[4-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide (PubChem CID 19041249) has the molecular formula C22H15ClF3N3O2S and a molecular weight of 477.90 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide
PubChem CID19041249
Molecular FormulaC22H15ClF3N3O2S
Molecular Weight477.90 g/mol
Exact Mass477.05
IUPAC Name4-[4-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2c(-c3ccc(Cl)cc3)c(C(F)(F)F)nn2-c2ccccc2)cc1
InChIInChI=1S/C22H15ClF3N3O2S/c23-16-10-6-14(7-11-16)19-20(15-8-12-18(13-9-15)32(27,30)31)29(17-4-2-1-3-5-17)28-21(19)22(24,25)26/h1-13H,(H2,27,30,31)
InChIKeyAGZJFBOHIXWHAJ-UHFFFAOYSA-N
XLogP5.53
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.90
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Celecoxib
CID 2662
4-(5-(4-Chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide
CID 9865808
Mavacoxib
CID 9843089
4-Desmethyl-2-methyl Celecoxib
CID 10156660
1-(2-Chlorophenyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole
CID 59632480
Desmethyl Celecoxib
CID 6426663
4-[3-[5-Chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 122184892
4-[5-(4-Chloro-phenyl)-3-difluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9800211
4-[2-(4-Fluoro-phenyl)-5-trifluoromethyl-2H-pyrazol-3-yl]-benzenesulfonamide
CID 9800270
4-(3-Difluoromethyl-5-phenyl-pyrazol-1-yl)-benzenesulfonamide
CID 9841276
4-(3-Difluoromethyl-5-p-tolyl-pyrazol-1-yl)-benzenesulfonamide
CID 9885354
4-(5-(3-Methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide
CID 10199832

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide (CID 19041249) is 4-[4-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2c(-c3ccc(Cl)cc3)c(C(F)(F)F)nn2-c2ccccc2)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide?
The InChIKey is AGZJFBOHIXWHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3O2S/c23-16-10-6-14(7-11-16)19-20(15-8-12-18(13-9-15)32(27,30)31)29(17-4-2-1-3-5-17)28-21(19)22(24,25)26/h1-13H,(H2,27,30,31).
What are the key properties of 4-[4-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide?
4-[4-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide has a molecular weight of 477.90 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 19041249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).