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

C21H27F3N2O3S — CID 126764384

IUPAC1-butyl-5-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole
SMILESCCCCn1nc(C(F)(F)F)cc1C1CC(C)(S(=O)(=O)c2cccc(C)c2)CCO1
InChIInChI=1S/C21H27F3N2O3S/c1-4-5-10-26-17(13-19(25-26)21(22,23)24)18-14-20(3,9-11-29-18)30(27,28)16-8-6-7-15(2)12-16/h6-8,12-13,18H,4-5,9-11,14H2,1-3H3
InChIKeyYIMLOLLDXWLTDL-UHFFFAOYSA-N
MW444.52 g/mol
LogP5.09
Rot. Bonds6

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

1-butyl-5-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole (PubChem CID 126764384) has the molecular formula C21H27F3N2O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is 1-butyl-5-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-butyl-5-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole
PubChem CID126764384
Molecular FormulaC21H27F3N2O3S
Molecular Weight444.52 g/mol
Exact Mass444.17
IUPAC Name1-butyl-5-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole
SMILESCCCCn1nc(C(F)(F)F)cc1C1CC(C)(S(=O)(=O)c2cccc(C)c2)CCO1
InChIInChI=1S/C21H27F3N2O3S/c1-4-5-10-26-17(13-19(25-26)21(22,23)24)18-14-20(3,9-11-29-18)30(27,28)16-8-6-7-15(2)12-16/h6-8,12-13,18H,4-5,9-11,14H2,1-3H3
InChIKeyYIMLOLLDXWLTDL-UHFFFAOYSA-N
XLogP5.09
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.52
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dimethyl-3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 126744217
[1-(2-hydroxyethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]methanesulfinic acid
CID 135353552
4-methyl-4-(3-methylphenyl)sulfonyl-2-[3-methylsulfonyl-4-(trifluoromethyl)phenyl]oxane
CID 118443654
(2R,4S)-2-(4-chlorophenyl)-4-methyl-4-(3-methylphenyl)sulfonyloxane
CID 118443624
(2S,4S)-2-(4-chlorophenyl)-4-methyl-4-(3-methylphenyl)sulfonyloxane
CID 118443628
2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]acetonitrile
CID 126744644
2-methyl-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazol-5-one
CID 118434295
2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]ethyl methanesulfonate
CID 126744620
3-[(2S,4S)-4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-5-methylsulfonylpyridine
CID 118445029
1-(methylsulfanylmethyl)-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyrazole
CID 126744295
5-[6-butyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-cyclopropyl-1-methylpyrazole
CID 123506029
1-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
CID 126744641

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-butyl-5-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole (CID 126764384) is 1-butyl-5-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-butyl-5-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-butyl-5-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole is CCCCn1nc(C(F)(F)F)cc1C1CC(C)(S(=O)(=O)c2cccc(C)c2)CCO1.
What is the InChIKey of 1-butyl-5-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole?
The InChIKey is YIMLOLLDXWLTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O3S/c1-4-5-10-26-17(13-19(25-26)21(22,23)24)18-14-20(3,9-11-29-18)30(27,28)16-8-6-7-15(2)12-16/h6-8,12-13,18H,4-5,9-11,14H2,1-3H3.
What are the key properties of 1-butyl-5-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole?
1-butyl-5-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole has a molecular weight of 444.52 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 126764384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).