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

C18H18F6N2O3S — CID 118434432

IUPAC1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C18H18F6N2O3S/c1-16(30(27,28)12-5-3-4-11(8-12)17(19,20)21)6-7-29-14(10-16)13-9-15(18(22,23)24)25-26(13)2/h3-5,8-9,14H,6-7,10H2,1-2H3
InChIKeyFNTPKLFGZXMSAY-UHFFFAOYSA-N
MW456.41 g/mol
LogP4.54
Rot. Bonds3

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

1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole (PubChem CID 118434432) has the molecular formula C18H18F6N2O3S and a molecular weight of 456.41 g/mol. Its IUPAC name is 1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole
PubChem CID118434432
Molecular FormulaC18H18F6N2O3S
Molecular Weight456.41 g/mol
Exact Mass456.09
IUPAC Name1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C18H18F6N2O3S/c1-16(30(27,28)12-5-3-4-11(8-12)17(19,20)21)6-7-29-14(10-16)13-9-15(18(22,23)24)25-26(13)2/h3-5,8-9,14H,6-7,10H2,1-2H3
InChIKeyFNTPKLFGZXMSAY-UHFFFAOYSA-N
XLogP4.54
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 ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(Benzyloxy)methyl]-1-methyl-5-[3-(trifluoromethyl)benzenesulfonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridine
CID 50832709
1-Methyl-3-(trifluoromethyl)-5-(4-((3-(trifluoromethyl)phenyl)thio)tetrahydro-2H-pyran-2-yl)-1H-pyrazole
CID 118434196
3-bromo-1-methyl-5-(4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-yl)-1H-pyrazole
CID 118434223
1-Methyl-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
CID 118434255
3-(Difluoromethoxy)-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
CID 118434269
1-methyl-5-(4-methyl-4-((3-(trifluoromethyl)-phenyl)sulfonyl)tetrahydro-2H-pyran-2-yl)-3-(methylthio)-1H-pyrazole
CID 118434293
3-bromo-1-methyl-5-(4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-yl)-1H-pyrazole
CID 118434311
3-Bromo-1-methyl-5-(4-((3-(trifluoromethyl)phenyl)thio)tetrahydro-2H-pyran-2-yl)-1H-pyrazole
CID 118434314
1-methyl-3-(trifluoromethyl)-5-(4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-yl)-1H-pyrazole
CID 118434325
3-cyclopropyl-1-methyl-5-[4-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonyl]-tetrahydro-pyran-2-yl]-1H-pyrazole
CID 118434332
1-Ethyl-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
CID 118434418
1-Methyl-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole
CID 118456617

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole (CID 118434432) is 1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole is Cn1nc(C(F)(F)F)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole?
The InChIKey is FNTPKLFGZXMSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N2O3S/c1-16(30(27,28)12-5-3-4-11(8-12)17(19,20)21)6-7-29-14(10-16)13-9-15(18(22,23)24)25-26(13)2/h3-5,8-9,14H,6-7,10H2,1-2H3.
What are the key properties of 1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole?
1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole has a molecular weight of 456.41 g/mol, XLogP of 4.54, 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-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 118434432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).