3-(4-fluorophenyl)-5-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrazole

C17H12F4N2O2S2 — CID 2808277

IUPAC3-(4-fluorophenyl)-5-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrazole
SMILESCSc1cc(-c2ccc(F)cc2)nn1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H12F4N2O2S2/c1-26-16-10-15(11-5-7-13(18)8-6-11)22-23(16)27(24,25)14-4-2-3-12(9-14)17(19,20)21/h2-10H,1H3
InChIKeyJKDZRHHHZOUXJC-UHFFFAOYSA-N
MW416.42 g/mol
LogP4.67
Rot. Bonds4

About 3-(4-fluorophenyl)-5-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrazole

3-(4-fluorophenyl)-5-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrazole (PubChem CID 2808277) has the molecular formula C17H12F4N2O2S2 and a molecular weight of 416.42 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrazole
PubChem CID2808277
Molecular FormulaC17H12F4N2O2S2
Molecular Weight416.42 g/mol
Exact Mass416.03
IUPAC Name3-(4-fluorophenyl)-5-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrazole
SMILESCSc1cc(-c2ccc(F)cc2)nn1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H12F4N2O2S2/c1-26-16-10-15(11-5-7-13(18)8-6-11)22-23(16)27(24,25)14-4-2-3-12(9-14)17(19,20)21/h2-10H,1H3
InChIKeyJKDZRHHHZOUXJC-UHFFFAOYSA-N
XLogP4.67
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-Fluorophenyl)-1-(4-methylsulfonylphenyl)-3-trifluoromethyl-1H-pyrazole
CID 115239
3-Fluoro-4-[5-(4-methylsulfanyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10895294
3-Tert-butyl-1-(2,4-difluorophenyl)sulfonyl-5-methylsulfanylpyrazole
CID 2805902
1-(4-Fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-3-trifluoromethyl-1H-pyrazole
CID 9800221
1-((4-fluorophenyl)sulfonyl)-3,5-dimethyl-4-(p-tolylthio)-1H-pyrazole
CID 1536491
3-(4-Fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-methylsulfanylpyrazole
CID 2808054
4-fluoro-3-methyl-N-(3-(6-(methylsulfonyl)pyridazin-3-yl)phenyl)benzenesulfonamide
CID 41159236
4-[5-(2'-Methylphenyl)-3-(trifluoromethyl)-1h-pyrazol-1-yl] benzenesulfonamide
CID 23209725
4-(4-Fluorophenyl)sulfonyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrazole
CID 162412603
3-Methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrazole
CID 70671351
1-(4-Fluoro-3-methylbenzenesulfonyl)-3-(3-fluorophenyl)-1H-pyrazol-5-amine
CID 20873605
4-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-5-trifluoromethyl-1H-pyrazole
CID 15380222

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrazole?
The IUPAC name of 3-(4-fluorophenyl)-5-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrazole (CID 2808277) is 3-(4-fluorophenyl)-5-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrazole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrazole?
The canonical SMILES for 3-(4-fluorophenyl)-5-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrazole is CSc1cc(-c2ccc(F)cc2)nn1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(4-fluorophenyl)-5-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrazole?
The InChIKey is JKDZRHHHZOUXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2O2S2/c1-26-16-10-15(11-5-7-13(18)8-6-11)22-23(16)27(24,25)14-4-2-3-12(9-14)17(19,20)21/h2-10H,1H3.
What are the key properties of 3-(4-fluorophenyl)-5-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrazole?
3-(4-fluorophenyl)-5-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrazole has a molecular weight of 416.42 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrazole is sourced from PubChem (CID 2808277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).