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

C17H16F6N2OS — CID 118434196

IUPAC1-methyl-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole
SMILESCn1nc(C(F)(F)F)cc1C1CC(Sc2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C17H16F6N2OS/c1-25-13(9-15(24-25)17(21,22)23)14-8-12(5-6-26-14)27-11-4-2-3-10(7-11)16(18,19)20/h2-4,7,9,12,14H,5-6,8H2,1H3
InChIKeyOUADOTXMVQVDEN-UHFFFAOYSA-N
MW410.38 g/mol
LogP5.47
Rot. Bonds3

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

1-methyl-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole (PubChem CID 118434196) has the molecular formula C17H16F6N2OS and a molecular weight of 410.38 g/mol. Its IUPAC name is 1-methyl-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole.

Molecular Properties

Compound Name1-methyl-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole
PubChem CID118434196
Molecular FormulaC17H16F6N2OS
Molecular Weight410.38 g/mol
Exact Mass410.09
IUPAC Name1-methyl-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole
SMILESCn1nc(C(F)(F)F)cc1C1CC(Sc2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C17H16F6N2OS/c1-25-13(9-15(24-25)17(21,22)23)14-8-12(5-6-26-14)27-11-4-2-3-10(7-11)16(18,19)20/h2-4,7,9,12,14H,5-6,8H2,1H3
InChIKeyOUADOTXMVQVDEN-UHFFFAOYSA-N
XLogP5.47
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.38
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole?
The IUPAC name of 1-methyl-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole (CID 118434196) is 1-methyl-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole.
What is the SMILES notation for 1-methyl-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole?
The canonical SMILES for 1-methyl-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole is Cn1nc(C(F)(F)F)cc1C1CC(Sc2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 1-methyl-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole?
The InChIKey is OUADOTXMVQVDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6N2OS/c1-25-13(9-15(24-25)17(21,22)23)14-8-12(5-6-26-14)27-11-4-2-3-10(7-11)16(18,19)20/h2-4,7,9,12,14H,5-6,8H2,1H3.
What are the key properties of 1-methyl-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole?
1-methyl-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole has a molecular weight of 410.38 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole is sourced from PubChem (CID 118434196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).