5,5-dimethyl-3-[[1-methyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole

C12H16F3N3O5S2 — CID 59006225

IUPAC5,5-dimethyl-3-[[1-methyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole
SMILESCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1S(C)(=O)=O
InChIInChI=1S/C12H16F3N3O5S2/c1-11(2)5-8(17-23-11)25(21,22)6-7-9(12(13,14)15)16-18(3)10(7)24(4,19)20/h5-6H2,1-4H3
InChIKeyWTHHUTSLCSCSLT-UHFFFAOYSA-N
MW403.40 g/mol
LogP1.27
Rot. Bonds3

About 5,5-dimethyl-3-[[1-methyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole

5,5-dimethyl-3-[[1-methyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole (PubChem CID 59006225) has the molecular formula C12H16F3N3O5S2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 5,5-dimethyl-3-[[1-methyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole.

Molecular Properties

Compound Name5,5-dimethyl-3-[[1-methyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole
PubChem CID59006225
Molecular FormulaC12H16F3N3O5S2
Molecular Weight403.40 g/mol
Exact Mass403.05
IUPAC Name5,5-dimethyl-3-[[1-methyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole
SMILESCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1S(C)(=O)=O
InChIInChI=1S/C12H16F3N3O5S2/c1-11(2)5-8(17-23-11)25(21,22)6-7-9(12(13,14)15)16-18(3)10(7)24(4,19)20/h5-6H2,1-4H3
InChIKeyWTHHUTSLCSCSLT-UHFFFAOYSA-N
XLogP1.27
TPSA107.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(5-chloro-3-difluoromethyl-1-methyl-1H-pyrazol-4-ylmethylsulfonyl)-5,5-dimethyl-2-isoxazoline
CID 17862924
5-(4,4-Difluorobut-3-enylsulfonyl)-1,3-dimethylpyrazole-4-carbonitrile
CID 19711341
5-(chloromethyl)-3-[[1-ethyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole
CID 22934871
5-chloromethyl-3-(1-ethyl-5-methylthio-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-5-methyl-2-isoxazoline
CID 22934879
3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 59006196
3-(5-Chloro-1-methyl-3-trifluoromethylpyrazol-4-ylmethanesulfonyl)-5,5-dimethyl-2-isoxazoline
CID 59006217
3-[[3-chloro-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 59006222
3-[[5-(difluoromethyl)-1,3-dimethylpyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 59612031
3-[[5-(difluoromethyl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 66604719
5,5-dimethyl-3-[[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole
CID 89005532
4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfinate
CID 89305927
5-(chloromethyl)-3-[[1-ethyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-2H-1,2-oxazole
CID 91178856

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[[1-methyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole?
The IUPAC name of 5,5-dimethyl-3-[[1-methyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole (CID 59006225) is 5,5-dimethyl-3-[[1-methyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole.
What is the SMILES notation for 5,5-dimethyl-3-[[1-methyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole?
The canonical SMILES for 5,5-dimethyl-3-[[1-methyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole is Cn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1S(C)(=O)=O.
What is the InChIKey of 5,5-dimethyl-3-[[1-methyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole?
The InChIKey is WTHHUTSLCSCSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O5S2/c1-11(2)5-8(17-23-11)25(21,22)6-7-9(12(13,14)15)16-18(3)10(7)24(4,19)20/h5-6H2,1-4H3.
What are the key properties of 5,5-dimethyl-3-[[1-methyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole?
5,5-dimethyl-3-[[1-methyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole has a molecular weight of 403.40 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[[1-methyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole is sourced from PubChem (CID 59006225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).