4-[5-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C18H16F3N3O2S — CID 10069246

IUPAC4-[5-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c(C)c1
InChIInChI=1S/C18H16F3N3O2S/c1-11-3-8-15(12(2)9-11)16-10-17(18(19,20)21)23-24(16)13-4-6-14(7-5-13)27(22,25)26/h3-10H,1-2H3,(H2,22,25,26)
InChIKeyCDMHSMOZNZFYIK-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.82
Rot. Bonds3

About 4-[5-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 10069246) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is 4-[5-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID10069246
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC Name4-[5-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c(C)c1
InChIInChI=1S/C18H16F3N3O2S/c1-11-3-8-15(12(2)9-11)16-10-17(18(19,20)21)23-24(16)13-4-6-14(7-5-13)27(22,25)26/h3-10H,1-2H3,(H2,22,25,26)
InChIKeyCDMHSMOZNZFYIK-UHFFFAOYSA-N
XLogP3.82
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.82
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
SC-558
CID 1396
TPRC3 Channel Inhibitor III, Pyr10
CID 53475435
4-Desmethyl-2-methyl Celecoxib
CID 10156660
Desmethyl Celecoxib
CID 6426663
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-[5-(4-Dimethylamino-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9822818

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 10069246) is 4-[5-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c(C)c1.
What is the InChIKey of 4-[5-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is CDMHSMOZNZFYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c1-11-3-8-15(12(2)9-11)16-10-17(18(19,20)21)23-24(16)13-4-6-14(7-5-13)27(22,25)26/h3-10H,1-2H3,(H2,22,25,26).
What are the key properties of 4-[5-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 395.41 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10069246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).