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

C12H13F6N3O3S — CID 89005532

IUPAC5,5-dimethyl-3-[[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole
SMILESCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1C(F)(F)F
InChIInChI=1S/C12H13F6N3O3S/c1-10(2)4-7(20-24-10)25(22,23)5-6-8(11(13,14)15)19-21(3)9(6)12(16,17)18/h4-5H2,1-3H3
InChIKeyKIKGESGQFGFPBS-UHFFFAOYSA-N
MW393.31 g/mol
LogP2.88
Rot. Bonds2

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

5,5-dimethyl-3-[[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole (PubChem CID 89005532) has the molecular formula C12H13F6N3O3S and a molecular weight of 393.31 g/mol. Its IUPAC name is 5,5-dimethyl-3-[[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole.

Molecular Properties

Compound Name5,5-dimethyl-3-[[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole
PubChem CID89005532
Molecular FormulaC12H13F6N3O3S
Molecular Weight393.31 g/mol
Exact Mass393.06
IUPAC Name5,5-dimethyl-3-[[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole
SMILESCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1C(F)(F)F
InChIInChI=1S/C12H13F6N3O3S/c1-10(2)4-7(20-24-10)25(22,23)5-6-8(11(13,14)15)19-21(3)9(6)12(16,17)18/h4-5H2,1-3H3
InChIKeyKIKGESGQFGFPBS-UHFFFAOYSA-N
XLogP2.88
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
CID 46189377
4-Chloro-5-[(5,5-dimethyl-4,5-dihydroisoxazol-3-yl)sulfonylmethyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 46189378
4-Bromo-5-[(5,5-dimethyl-4,5-dihydroisoxazol-3-yl)sulfonylmethyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 46189379
3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 46189380
3-(5-chloro-1-difluoromethyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylsulfonyl)-5,5-dimethyl-2-isoxazoline
CID 11657454
3-(5-cyano-1-methyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylsulfonyl)-5,5-dimethyl-2-isoxazoline
CID 17862855
3-(5-cyano-1-methyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-5,5-dimethyl-2-isoxazoline
CID 17862867
5,5-dimethyl-3-(5-fluoro-1-methyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-2-isoxazoline
CID 17862882
3-(3-chloro-1-difluoromethyl-5-trifluoromethyl-1H-pyrazol-4-ylmethylsulfonyl)-5,5-dimethyl-2-isoxazoline
CID 17862895
3-(5-chloro-3-difluoromethyl-1-methyl-1H-pyrazol-4-ylmethylsulfonyl)-5,5-dimethyl-2-isoxazoline
CID 17862924
4-[[5-(chloromethyl)-5-methyl-4H-1,2-oxazol-3-yl]sulfonylmethyl]-2-ethyl-5-(trifluoromethyl)pyrazole-3-carbonitrile
CID 22934886
5-(chloromethyl)-3-[[1-ethyl-5-fluoro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole
CID 22934898

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole?
The IUPAC name of 5,5-dimethyl-3-[[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole (CID 89005532) is 5,5-dimethyl-3-[[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole.
What is the SMILES notation for 5,5-dimethyl-3-[[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole?
The canonical SMILES for 5,5-dimethyl-3-[[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole is Cn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1C(F)(F)F.
What is the InChIKey of 5,5-dimethyl-3-[[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole?
The InChIKey is KIKGESGQFGFPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6N3O3S/c1-10(2)4-7(20-24-10)25(22,23)5-6-8(11(13,14)15)19-21(3)9(6)12(16,17)18/h4-5H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-[[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole?
5,5-dimethyl-3-[[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole has a molecular weight of 393.31 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole is sourced from PubChem (CID 89005532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).