1-methyl-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole

C18H21F3N2O3S2 — CID 118434293

IUPAC1-methyl-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
SMILESCSc1cc(C2CC(C)(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCO2)n(C)n1
InChIInChI=1S/C18H21F3N2O3S2/c1-17(28(24,25)13-6-4-5-12(9-13)18(19,20)21)7-8-26-15(11-17)14-10-16(27-3)22-23(14)2/h4-6,9-10,15H,7-8,11H2,1-3H3
InChIKeyPERBNAKXTZUIHF-UHFFFAOYSA-N
MW434.51 g/mol
LogP4.24
Rot. Bonds4

About 1-methyl-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole

1-methyl-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole (PubChem CID 118434293) has the molecular formula C18H21F3N2O3S2 and a molecular weight of 434.51 g/mol. Its IUPAC name is 1-methyl-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole.

Molecular Properties

Compound Name1-methyl-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
PubChem CID118434293
Molecular FormulaC18H21F3N2O3S2
Molecular Weight434.51 g/mol
Exact Mass434.09
IUPAC Name1-methyl-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
SMILESCSc1cc(C2CC(C)(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCO2)n(C)n1
InChIInChI=1S/C18H21F3N2O3S2/c1-17(28(24,25)13-6-4-5-12(9-13)18(19,20)21)7-8-26-15(11-17)14-10-16(27-3)22-23(14)2/h4-6,9-10,15H,7-8,11H2,1-3H3
InChIKeyPERBNAKXTZUIHF-UHFFFAOYSA-N
XLogP4.24
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole?
The IUPAC name of 1-methyl-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole (CID 118434293) is 1-methyl-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole.
What is the SMILES notation for 1-methyl-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole?
The canonical SMILES for 1-methyl-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole is CSc1cc(C2CC(C)(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCO2)n(C)n1.
What is the InChIKey of 1-methyl-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole?
The InChIKey is PERBNAKXTZUIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O3S2/c1-17(28(24,25)13-6-4-5-12(9-13)18(19,20)21)7-8-26-15(11-17)14-10-16(27-3)22-23(14)2/h4-6,9-10,15H,7-8,11H2,1-3H3.
What are the key properties of 1-methyl-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole?
1-methyl-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole has a molecular weight of 434.51 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole is sourced from PubChem (CID 118434293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).