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

C23H17ClF3N3O2S — CID 19355270

IUPAC4-[1-benzyl-4-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2nn(Cc3ccccc3)c(C(F)(F)F)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H17ClF3N3O2S/c24-18-10-6-16(7-11-18)20-21(17-8-12-19(13-9-17)33(28,31)32)29-30(22(20)23(25,26)27)14-15-4-2-1-3-5-15/h1-13H,14H2,(H2,28,31,32)
InChIKeyXKJOQFHCUYYWGW-UHFFFAOYSA-N
MW491.92 g/mol
LogP5.59
Rot. Bonds5

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

4-[1-benzyl-4-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 19355270) has the molecular formula C23H17ClF3N3O2S and a molecular weight of 491.92 g/mol. Its IUPAC name is 4-[1-benzyl-4-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-benzyl-4-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID19355270
Molecular FormulaC23H17ClF3N3O2S
Molecular Weight491.92 g/mol
Exact Mass491.07
IUPAC Name4-[1-benzyl-4-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2nn(Cc3ccccc3)c(C(F)(F)F)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H17ClF3N3O2S/c24-18-10-6-16(7-11-18)20-21(17-8-12-19(13-9-17)33(28,31)32)29-30(22(20)23(25,26)27)14-15-4-2-1-3-5-15/h1-13H,14H2,(H2,28,31,32)
InChIKeyXKJOQFHCUYYWGW-UHFFFAOYSA-N
XLogP5.59
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.92
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-(4-Chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide
CID 9865808
4-[5-(4-Chloro-phenyl)-3-difluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9800211
4-[4-Chloro-5-(4-chloro-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10296709
4-[5-(4-Chloro-phenyl)-4-methyl-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10764356
4-[5-(4-Chloro-phenyl)-4-ethyl-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10765040
4-[3-[5-Chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 122184894
4-[3-[5-Chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 122184895
4-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-1-phenethyl-5-trifluoromethyl-1H-pyrazole
CID 9957131
4-[1-Ethyl-4-(4-fluoro-phenyl)-5-trifluoromethyl-1H-pyrazol-3-yl]-benzenesulfonamide
CID 10223461
US9156811, Ddd100143
CID 58561126
US9156811, Ddd99826
CID 58561204
4-(4-Chlorobenzyl)-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72550442

Frequently Asked Questions

What is the IUPAC name of 4-[1-benzyl-4-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[1-benzyl-4-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (CID 19355270) is 4-[1-benzyl-4-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[1-benzyl-4-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[1-benzyl-4-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2nn(Cc3ccccc3)c(C(F)(F)F)c2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[1-benzyl-4-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is XKJOQFHCUYYWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O2S/c24-18-10-6-16(7-11-18)20-21(17-8-12-19(13-9-17)33(28,31)32)29-30(22(20)23(25,26)27)14-15-4-2-1-3-5-15/h1-13H,14H2,(H2,28,31,32).
What are the key properties of 4-[1-benzyl-4-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
4-[1-benzyl-4-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 491.92 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzyl-4-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 19355270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).