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

C19H21F3N2O5S — CID 126744560

IUPAC3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazol-3-yl]oxetan-3-ol
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2cc(C3(O)COC3)n[nH]2)C1
InChIInChI=1S/C19H21F3N2O5S/c1-17(30(26,27)13-4-2-3-12(7-13)19(20,21)22)5-6-29-15(9-17)14-8-16(24-23-14)18(25)10-28-11-18/h2-4,7-8,15,25H,5-6,9-11H2,1H3,(H,23,24)
InChIKeyAFXNMTCIMQXYAT-UHFFFAOYSA-N
MW446.45 g/mol
LogP2.73
Rot. Bonds4

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

3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazol-3-yl]oxetan-3-ol (PubChem CID 126744560) has the molecular formula C19H21F3N2O5S and a molecular weight of 446.45 g/mol. Its IUPAC name is 3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazol-3-yl]oxetan-3-ol.

Molecular Properties

Compound Name3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazol-3-yl]oxetan-3-ol
PubChem CID126744560
Molecular FormulaC19H21F3N2O5S
Molecular Weight446.45 g/mol
Exact Mass446.11
IUPAC Name3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazol-3-yl]oxetan-3-ol
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2cc(C3(O)COC3)n[nH]2)C1
InChIInChI=1S/C19H21F3N2O5S/c1-17(30(26,27)13-4-2-3-12(7-13)19(20,21)22)5-6-29-15(9-17)14-8-16(24-23-14)18(25)10-28-11-18/h2-4,7-8,15,25H,5-6,9-11H2,1H3,(H,23,24)
InChIKeyAFXNMTCIMQXYAT-UHFFFAOYSA-N
XLogP2.73
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 129023668
3-(2-methylpropylsulfonyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 126744537
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-[6-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2-pyridinyl]-2-oxa-7-azaspiro[3.5]nonane
CID 118456547
2-methyl-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazol-5-one
CID 118434295
1-(methylsulfanylmethyl)-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyrazole
CID 126744295
[2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinic acid
CID 175304563
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazol-3-yl]oxetan-3-ol?
The IUPAC name of 3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazol-3-yl]oxetan-3-ol (CID 126744560) is 3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazol-3-yl]oxetan-3-ol.
What is the SMILES notation for 3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazol-3-yl]oxetan-3-ol?
The canonical SMILES for 3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazol-3-yl]oxetan-3-ol is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2cc(C3(O)COC3)n[nH]2)C1.
What is the InChIKey of 3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazol-3-yl]oxetan-3-ol?
The InChIKey is AFXNMTCIMQXYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O5S/c1-17(30(26,27)13-4-2-3-12(7-13)19(20,21)22)5-6-29-15(9-17)14-8-16(24-23-14)18(25)10-28-11-18/h2-4,7-8,15,25H,5-6,9-11H2,1H3,(H,23,24).
What are the key properties of 3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazol-3-yl]oxetan-3-ol?
3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazol-3-yl]oxetan-3-ol has a molecular weight of 446.45 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazol-3-yl]oxetan-3-ol is sourced from PubChem (CID 126744560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).