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

C17H17F5N2O3S — CID 126744517

IUPAC3-(difluoromethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2cc(C(F)F)n[nH]2)C1
InChIInChI=1S/C17H17F5N2O3S/c1-16(28(25,26)11-4-2-3-10(7-11)17(20,21)22)5-6-27-14(9-16)12-8-13(15(18)19)24-23-12/h2-4,7-8,14-15H,5-6,9H2,1H3,(H,23,24)
InChIKeyFCFVSAUHXTVJSW-UHFFFAOYSA-N
MW424.39 g/mol
LogP4.45
Rot. Bonds4

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

3-(difluoromethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole (PubChem CID 126744517) has the molecular formula C17H17F5N2O3S and a molecular weight of 424.39 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole.

Molecular Properties

Compound Name3-(difluoromethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
PubChem CID126744517
Molecular FormulaC17H17F5N2O3S
Molecular Weight424.39 g/mol
Exact Mass424.09
IUPAC Name3-(difluoromethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2cc(C(F)F)n[nH]2)C1
InChIInChI=1S/C17H17F5N2O3S/c1-16(28(25,26)11-4-2-3-10(7-11)17(20,21)22)5-6-27-14(9-16)12-8-13(15(18)19)24-23-12/h2-4,7-8,14-15H,5-6,9H2,1H3,(H,23,24)
InChIKeyFCFVSAUHXTVJSW-UHFFFAOYSA-N
XLogP4.45
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole?
The IUPAC name of 3-(difluoromethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole (CID 126744517) is 3-(difluoromethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole.
What is the SMILES notation for 3-(difluoromethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole?
The canonical SMILES for 3-(difluoromethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2cc(C(F)F)n[nH]2)C1.
What is the InChIKey of 3-(difluoromethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole?
The InChIKey is FCFVSAUHXTVJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F5N2O3S/c1-16(28(25,26)11-4-2-3-10(7-11)17(20,21)22)5-6-27-14(9-16)12-8-13(15(18)19)24-23-12/h2-4,7-8,14-15H,5-6,9H2,1H3,(H,23,24).
What are the key properties of 3-(difluoromethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole?
3-(difluoromethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole has a molecular weight of 424.39 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole is sourced from PubChem (CID 126744517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).