1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-(4-fluorophenyl)-5-methylsulfanylpyrazole

C18H11F7N2O2S2 — CID 2808055

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-(4-fluorophenyl)-5-methylsulfanylpyrazole
SMILESCSc1cc(-c2ccc(F)cc2)nn1S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H11F7N2O2S2/c1-30-16-9-15(10-2-4-13(19)5-3-10)26-27(16)31(28,29)14-7-11(17(20,21)22)6-12(8-14)18(23,24)25/h2-9H,1H3
InChIKeyZYHTUXUXRCPBJO-UHFFFAOYSA-N
MW484.42 g/mol
LogP5.69
Rot. Bonds4

About 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-(4-fluorophenyl)-5-methylsulfanylpyrazole

1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-(4-fluorophenyl)-5-methylsulfanylpyrazole (PubChem CID 2808055) has the molecular formula C18H11F7N2O2S2 and a molecular weight of 484.42 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-(4-fluorophenyl)-5-methylsulfanylpyrazole.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-(4-fluorophenyl)-5-methylsulfanylpyrazole
PubChem CID2808055
Molecular FormulaC18H11F7N2O2S2
Molecular Weight484.42 g/mol
Exact Mass484.02
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-(4-fluorophenyl)-5-methylsulfanylpyrazole
SMILESCSc1cc(-c2ccc(F)cc2)nn1S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H11F7N2O2S2/c1-30-16-9-15(10-2-4-13(19)5-3-10)26-27(16)31(28,29)14-7-11(17(20,21)22)6-12(8-14)18(23,24)25/h2-9H,1H3
InChIKeyZYHTUXUXRCPBJO-UHFFFAOYSA-N
XLogP5.69
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.42
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-(4-fluorophenyl)-5-methylsulfanylpyrazole?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-(4-fluorophenyl)-5-methylsulfanylpyrazole (CID 2808055) is 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-(4-fluorophenyl)-5-methylsulfanylpyrazole.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-(4-fluorophenyl)-5-methylsulfanylpyrazole?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-(4-fluorophenyl)-5-methylsulfanylpyrazole is CSc1cc(-c2ccc(F)cc2)nn1S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-(4-fluorophenyl)-5-methylsulfanylpyrazole?
The InChIKey is ZYHTUXUXRCPBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F7N2O2S2/c1-30-16-9-15(10-2-4-13(19)5-3-10)26-27(16)31(28,29)14-7-11(17(20,21)22)6-12(8-14)18(23,24)25/h2-9H,1H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-(4-fluorophenyl)-5-methylsulfanylpyrazole?
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-(4-fluorophenyl)-5-methylsulfanylpyrazole has a molecular weight of 484.42 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-(4-fluorophenyl)-5-methylsulfanylpyrazole is sourced from PubChem (CID 2808055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).