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

C18H16F3N3O2S — CID 19355504

IUPAC4-[4-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
SMILESCc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)n[nH]c2C(F)(F)F)c(C)c1
InChIInChI=1S/C18H16F3N3O2S/c1-10-3-8-14(11(2)9-10)15-16(23-24-17(15)18(19,20)21)12-4-6-13(7-5-12)27(22,25)26/h3-9H,1-2H3,(H,23,24)(H2,22,25,26)
InChIKeyXDRDNGNERXWKPJ-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.03
Rot. Bonds3

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

4-[4-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide (PubChem CID 19355504) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is 4-[4-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
PubChem CID19355504
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC Name4-[4-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
SMILESCc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)n[nH]c2C(F)(F)F)c(C)c1
InChIInChI=1S/C18H16F3N3O2S/c1-10-3-8-14(11(2)9-10)15-16(23-24-17(15)18(19,20)21)12-4-6-13(7-5-12)27(22,25)26/h3-9H,1-2H3,(H,23,24)(H2,22,25,26)
InChIKeyXDRDNGNERXWKPJ-UHFFFAOYSA-N
XLogP4.03
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3,5-diphenyl-1H-pyrazol-4-yl)ethyl]-4-pentylbenzenesulfonamide
CID 56659731
N-[2-(5-benzyl-3-phenyl-1H-pyrazol-4-yl)ethyl]-4-pentylbenzenesulfonamide
CID 56680214
N-(3,5-dimethylphenyl)-2-methyl-5-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 50792315
4-[5-(2'-Methylphenyl)-3-(trifluoromethyl)-1h-pyrazol-1-yl] benzenesulfonamide
CID 23209725
N-(4-ethylphenyl)-2-methyl-5-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 20947404
4-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-5-trifluoromethyl-1H-pyrazole
CID 15380222
3-(4-Fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrazole
CID 16080432
3-(3,4-dimethylphenyl)-5-phenyl-4-(trifluoromethyl)-1H-pyrazole
CID 132505623
N-(2,5-difluorophenyl)-2-methyl-5-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 50792309
N-(3-fluoro-4-methylphenyl)-2-methyl-5-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 50792316
N-(3,4-difluorophenyl)-2-methyl-5-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 50792318
3-fluoro-4-[4-(1H-pyrazol-5-yl)phenyl]benzenesulfonamide
CID 56716593

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide (CID 19355504) is 4-[4-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide is Cc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)n[nH]c2C(F)(F)F)c(C)c1.
What is the InChIKey of 4-[4-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide?
The InChIKey is XDRDNGNERXWKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c1-10-3-8-14(11(2)9-10)15-16(23-24-17(15)18(19,20)21)12-4-6-13(7-5-12)27(22,25)26/h3-9H,1-2H3,(H,23,24)(H2,22,25,26).
What are the key properties of 4-[4-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide?
4-[4-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide has a molecular weight of 395.41 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 19355504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).