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

C18H18F6N2O3S — CID 118456617

IUPAC1-methyl-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole
SMILESCC1CCOC(c2cc(C(F)(F)F)nn2C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H18F6N2O3S/c1-11-6-7-29-16(10-11,15-9-14(18(22,23)24)25-26(15)2)30(27,28)13-5-3-4-12(8-13)17(19,20)21/h3-5,8-9,11H,6-7,10H2,1-2H3
InChIKeyZHJVECLGUCUWDW-UHFFFAOYSA-N
MW456.41 g/mol
LogP4.53
Rot. Bonds3

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

1-methyl-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole (PubChem CID 118456617) has the molecular formula C18H18F6N2O3S and a molecular weight of 456.41 g/mol. Its IUPAC name is 1-methyl-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-methyl-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole
PubChem CID118456617
Molecular FormulaC18H18F6N2O3S
Molecular Weight456.41 g/mol
Exact Mass456.09
IUPAC Name1-methyl-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole
SMILESCC1CCOC(c2cc(C(F)(F)F)nn2C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H18F6N2O3S/c1-11-6-7-29-16(10-11,15-9-14(18(22,23)24)25-26(15)2)30(27,28)13-5-3-4-12(8-13)17(19,20)21/h3-5,8-9,11H,6-7,10H2,1-2H3
InChIKeyZHJVECLGUCUWDW-UHFFFAOYSA-N
XLogP4.53
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-methyl-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole (CID 118456617) is 1-methyl-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-methyl-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-methyl-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole is CC1CCOC(c2cc(C(F)(F)F)nn2C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-methyl-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole?
The InChIKey is ZHJVECLGUCUWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N2O3S/c1-11-6-7-29-16(10-11,15-9-14(18(22,23)24)25-26(15)2)30(27,28)13-5-3-4-12(8-13)17(19,20)21/h3-5,8-9,11H,6-7,10H2,1-2H3.
What are the key properties of 1-methyl-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole?
1-methyl-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole has a molecular weight of 456.41 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 118456617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).