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

C16H17F3N2O3S — CID 129023668

IUPAC5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccn[nH]2)C1
InChIInChI=1S/C16H17F3N2O3S/c1-15(6-8-24-14(10-15)13-5-7-20-21-13)25(22,23)12-4-2-3-11(9-12)16(17,18)19/h2-5,7,9,14H,6,8,10H2,1H3,(H,20,21)
InChIKeyPQTYLXPZIFIVSA-UHFFFAOYSA-N
MW374.38 g/mol
LogP3.51
Rot. Bonds3

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

5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole (PubChem CID 129023668) has the molecular formula C16H17F3N2O3S and a molecular weight of 374.38 g/mol. Its IUPAC name is 5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole.

Molecular Properties

Compound Name5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
PubChem CID129023668
Molecular FormulaC16H17F3N2O3S
Molecular Weight374.38 g/mol
Exact Mass374.09
IUPAC Name5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccn[nH]2)C1
InChIInChI=1S/C16H17F3N2O3S/c1-15(6-8-24-14(10-15)13-5-7-20-21-13)25(22,23)12-4-2-3-11(9-12)16(17,18)19/h2-5,7,9,14H,6,8,10H2,1H3,(H,20,21)
InChIKeyPQTYLXPZIFIVSA-UHFFFAOYSA-N
XLogP3.51
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methylsulfonylpropan-2-yl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 126744557
3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazol-3-yl]oxetan-3-ol
CID 126744560
3-(2-methylpropylsulfonyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 126744537
2-methyl-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazol-5-one
CID 118434295
5-bromo-3-fluoro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434304
5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyridine
CID 118434254
2-methyl-2-[5-[4-methyl-4-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]oxan-2-yl]-1H-pyrazol-3-yl]propanenitrile;3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 126750492
3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434247
[3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinate
CID 174834109
3-[6-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2-pyridinyl]-2-oxa-7-azaspiro[3.5]nonane
CID 118456547
[2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinic acid
CID 175304563
1-(methylsulfanylmethyl)-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyrazole
CID 126744295

Frequently Asked Questions

What is the IUPAC name of 5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole?
The IUPAC name of 5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole (CID 129023668) is 5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole.
What is the SMILES notation for 5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole?
The canonical SMILES for 5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccn[nH]2)C1.
What is the InChIKey of 5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole?
The InChIKey is PQTYLXPZIFIVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O3S/c1-15(6-8-24-14(10-15)13-5-7-20-21-13)25(22,23)12-4-2-3-11(9-12)16(17,18)19/h2-5,7,9,14H,6,8,10H2,1H3,(H,20,21).
What are the key properties of 5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole?
5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole has a molecular weight of 374.38 g/mol, XLogP of 3.51, 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]-1H-pyrazole is sourced from PubChem (CID 129023668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).