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

C11H14F3N3OS — CID 59739568

IUPAC5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4H-1,2-oxazole
SMILESCn1cc(C(F)(F)F)c(CSC2=NOC(C)(C)C2)n1
InChIInChI=1S/C11H14F3N3OS/c1-10(2)4-9(16-18-10)19-6-8-7(11(12,13)14)5-17(3)15-8/h5H,4,6H2,1-3H3
InChIKeyBLUCNUOYTAESRE-UHFFFAOYSA-N
MW293.31 g/mol
LogP3.18
Rot. Bonds2

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

5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4H-1,2-oxazole (PubChem CID 59739568) has the molecular formula C11H14F3N3OS and a molecular weight of 293.31 g/mol. Its IUPAC name is 5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4H-1,2-oxazole.

Molecular Properties

Compound Name5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4H-1,2-oxazole
PubChem CID59739568
Molecular FormulaC11H14F3N3OS
Molecular Weight293.31 g/mol
Exact Mass293.08
IUPAC Name5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4H-1,2-oxazole
SMILESCn1cc(C(F)(F)F)c(CSC2=NOC(C)(C)C2)n1
InChIInChI=1S/C11H14F3N3OS/c1-10(2)4-9(16-18-10)19-6-8-7(11(12,13)14)5-17(3)15-8/h5H,4,6H2,1-3H3
InChIKeyBLUCNUOYTAESRE-UHFFFAOYSA-N
XLogP3.18
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5,5-dimethyl-3-(5-fluoro-1-methyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-2-isoxazoline
CID 17862882
4-fluoro-5,5-dimethyl-3-[1-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethylsulfonyl]-4H-1,2-oxazole
CID 57574486
4-fluoro-5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfonyl]-4H-1,2-oxazole
CID 57574518
4-fluoro-5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4H-1,2-oxazole
CID 57574551
5,5-dimethyl-3-[[2-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfonyl]-4H-1,2-oxazole
CID 59006218
3-[difluoro-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole
CID 59739553
5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfonyl]-4H-1,2-oxazole
CID 59739588
3-[fluoro-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole
CID 59739591
3-[difluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole
CID 67221419
3-[(1,3-dimethylpyrazol-4-yl)-difluoromethyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole
CID 68709743
3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole
CID 69024718
5,5-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfinyl]-4H-1,2-oxazole
CID 69025022

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4H-1,2-oxazole?
The IUPAC name of 5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4H-1,2-oxazole (CID 59739568) is 5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4H-1,2-oxazole.
What is the SMILES notation for 5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4H-1,2-oxazole?
The canonical SMILES for 5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4H-1,2-oxazole is Cn1cc(C(F)(F)F)c(CSC2=NOC(C)(C)C2)n1.
What is the InChIKey of 5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4H-1,2-oxazole?
The InChIKey is BLUCNUOYTAESRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3OS/c1-10(2)4-9(16-18-10)19-6-8-7(11(12,13)14)5-17(3)15-8/h5H,4,6H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4H-1,2-oxazole?
5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4H-1,2-oxazole has a molecular weight of 293.31 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4H-1,2-oxazole is sourced from PubChem (CID 59739568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).