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

C22H16F3N3O3S — CID 136961753

IUPAC4-[3-(4-hydroxyphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(-c3ccc(O)cc3)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H16F3N3O3S/c23-22(24,25)16-5-1-15(2-6-16)21-13-20(14-3-9-18(29)10-4-14)27-28(21)17-7-11-19(12-8-17)32(26,30)31/h1-13,29H,(H2,26,30,31)
InChIKeyKPSCHKYUTGCLDJ-UHFFFAOYSA-N
MW459.45 g/mol
LogP4.58
Rot. Bonds4

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

4-[3-(4-hydroxyphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide (PubChem CID 136961753) has the molecular formula C22H16F3N3O3S and a molecular weight of 459.45 g/mol. Its IUPAC name is 4-[3-(4-hydroxyphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(4-hydroxyphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide
PubChem CID136961753
Molecular FormulaC22H16F3N3O3S
Molecular Weight459.45 g/mol
Exact Mass459.09
IUPAC Name4-[3-(4-hydroxyphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(-c3ccc(O)cc3)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H16F3N3O3S/c23-22(24,25)16-5-1-15(2-6-16)21-13-20(14-3-9-18(29)10-4-14)27-28(21)17-7-11-19(12-8-17)32(26,30)31/h1-13,29H,(H2,26,30,31)
InChIKeyKPSCHKYUTGCLDJ-UHFFFAOYSA-N
XLogP4.58
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Deracoxib
CID 3058754
4'-Hydroxycelecoxib
CID 9908776
Unii-ywx923E9LD
CID 9802596
4-[5-(4-Methoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9865547
3-(4-ethoxyphenyl)-1-(4-methanesulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole (15d)
CID 118855478
1-(4-Methanesulfonylphenyl)-3-(4-hydroxyphenyl)-5-(4-trifluoromethylphenyl)-1H-pyrazole (15a)
CID 136961752
4-[3-Difluoromethyl-5-(4-methoxy-phenyl)-pyrazol-1-yl]-benzenesulfonamide
CID 9929697
4-[5-(2-Methoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10272113
4-[5-(4-Methoxy-3-methyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10573666
4-[5-(4-Ethoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10787761
4-[5-(3,5-Difluoro-4-methoxy-phenyl)-3-difluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10835645
4-[5-(3-Ethyl-4-methoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10836128

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-hydroxyphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(4-hydroxyphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide (CID 136961753) is 4-[3-(4-hydroxyphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(4-hydroxyphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(4-hydroxyphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(-c3ccc(O)cc3)cc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[3-(4-hydroxyphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide?
The InChIKey is KPSCHKYUTGCLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O3S/c23-22(24,25)16-5-1-15(2-6-16)21-13-20(14-3-9-18(29)10-4-14)27-28(21)17-7-11-19(12-8-17)32(26,30)31/h1-13,29H,(H2,26,30,31).
What are the key properties of 4-[3-(4-hydroxyphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide?
4-[3-(4-hydroxyphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide has a molecular weight of 459.45 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-hydroxyphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 136961753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).