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

C17H16F6N2O3S — CID 126744215

IUPAC5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1H-pyrazole
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2cc(C(F)(F)F)n[nH]2)C1
InChIInChI=1S/C17H16F6N2O3S/c1-15(29(26,27)11-4-2-3-10(7-11)16(18,19)20)5-6-28-13(9-15)12-8-14(25-24-12)17(21,22)23/h2-4,7-8,13H,5-6,9H2,1H3,(H,24,25)
InChIKeyPVKAYKWBUMBZQP-UHFFFAOYSA-N
MW442.38 g/mol
LogP4.53
Rot. Bonds3

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

5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1H-pyrazole (PubChem CID 126744215) has the molecular formula C17H16F6N2O3S and a molecular weight of 442.38 g/mol. Its IUPAC name is 5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1H-pyrazole
PubChem CID126744215
Molecular FormulaC17H16F6N2O3S
Molecular Weight442.38 g/mol
Exact Mass442.08
IUPAC Name5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1H-pyrazole
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2cc(C(F)(F)F)n[nH]2)C1
InChIInChI=1S/C17H16F6N2O3S/c1-15(29(26,27)11-4-2-3-10(7-11)16(18,19)20)5-6-28-13(9-15)12-8-14(25-24-12)17(21,22)23/h2-4,7-8,13H,5-6,9H2,1H3,(H,24,25)
InChIKeyPVKAYKWBUMBZQP-UHFFFAOYSA-N
XLogP4.53
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1H-pyrazole (CID 126744215) is 5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1H-pyrazole is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2cc(C(F)(F)F)n[nH]2)C1.
What is the InChIKey of 5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1H-pyrazole?
The InChIKey is PVKAYKWBUMBZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6N2O3S/c1-15(29(26,27)11-4-2-3-10(7-11)16(18,19)20)5-6-28-13(9-15)12-8-14(25-24-12)17(21,22)23/h2-4,7-8,13H,5-6,9H2,1H3,(H,24,25).
What are the key properties of 5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1H-pyrazole?
5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1H-pyrazole has a molecular weight of 442.38 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 126744215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).