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

C23H18F3N3O2S — CID 118855482

IUPAC4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C23H18F3N3O2S/c1-15-2-4-16(5-3-15)21-14-22(17-6-8-18(9-7-17)23(24,25)26)29(28-21)19-10-12-20(13-11-19)32(27,30)31/h2-14H,1H3,(H2,27,30,31)
InChIKeyCQCMFDMHCNZAHN-UHFFFAOYSA-N
MW457.48 g/mol
LogP5.18
Rot. Bonds4

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

4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide (PubChem CID 118855482) has the molecular formula C23H18F3N3O2S and a molecular weight of 457.48 g/mol. Its IUPAC name is 4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide
PubChem CID118855482
Molecular FormulaC23H18F3N3O2S
Molecular Weight457.48 g/mol
Exact Mass457.11
IUPAC Name4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C23H18F3N3O2S/c1-15-2-4-16(5-3-15)21-14-22(17-6-8-18(9-7-17)23(24,25)26)29(28-21)19-10-12-20(13-11-19)32(27,30)31/h2-14H,1H3,(H2,27,30,31)
InChIKeyCQCMFDMHCNZAHN-UHFFFAOYSA-N
XLogP5.18
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 55.18
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
5-(4-Fluorophenyl)-1-(4-methylsulfonylphenyl)-3-trifluoromethyl-1H-pyrazole
CID 115239
2,5-Dimethylcelecoxib
CID 11545682
4-(3-Trifluoromethyl-4H-thiochromeno[4,3-c]pyrazol-1-yl)-benzenesulfonamide
CID 15345559
SC-558
CID 1396
TPRC3 Channel Inhibitor III, Pyr10
CID 53475435
1-(3-(5-Phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl)propyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 52951990
4-Desmethyl-2-methyl Celecoxib
CID 10156660
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide (CID 118855482) is 4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide is Cc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1.
What is the InChIKey of 4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide?
The InChIKey is CQCMFDMHCNZAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2S/c1-15-2-4-16(5-3-15)21-14-22(17-6-8-18(9-7-17)23(24,25)26)29(28-21)19-10-12-20(13-11-19)32(27,30)31/h2-14H,1H3,(H2,27,30,31).
What are the key properties of 4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide?
4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide has a molecular weight of 457.48 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 118855482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).