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

C13H20F3N3O3S — CID 143194161

IUPAC5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfonyl]-4H-1,2-oxazole;ethane
SMILESCC.Cn1cc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)n1
InChIInChI=1S/C11H14F3N3O3S.C2H6/c1-10(2)4-9(16-20-10)21(18,19)6-8-7(11(12,13)14)5-17(3)15-8;1-2/h5H,4,6H2,1-3H3;1-2H3
InChIKeyJGUXIVAAFYXRDM-UHFFFAOYSA-N
MW355.38 g/mol
LogP2.89
Rot. Bonds2

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

5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfonyl]-4H-1,2-oxazole;ethane (PubChem CID 143194161) has the molecular formula C13H20F3N3O3S and a molecular weight of 355.38 g/mol. Its IUPAC name is 5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfonyl]-4H-1,2-oxazole;ethane.

Molecular Properties

Compound Name5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfonyl]-4H-1,2-oxazole;ethane
PubChem CID143194161
Molecular FormulaC13H20F3N3O3S
Molecular Weight355.38 g/mol
Exact Mass355.12
IUPAC Name5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfonyl]-4H-1,2-oxazole;ethane
SMILESCC.Cn1cc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)n1
InChIInChI=1S/C11H14F3N3O3S.C2H6/c1-10(2)4-9(16-20-10)21(18,19)6-8-7(11(12,13)14)5-17(3)15-8;1-2/h5H,4,6H2,1-3H3;1-2H3
InChIKeyJGUXIVAAFYXRDM-UHFFFAOYSA-N
XLogP2.89
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfonyl]-4H-1,2-oxazole;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfonyl]-4H-1,2-oxazole;ethane?
The IUPAC name of 5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfonyl]-4H-1,2-oxazole;ethane (CID 143194161) is 5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfonyl]-4H-1,2-oxazole;ethane.
What is the SMILES notation for 5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfonyl]-4H-1,2-oxazole;ethane?
The canonical SMILES for 5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfonyl]-4H-1,2-oxazole;ethane is CC.Cn1cc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)n1.
What is the InChIKey of 5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfonyl]-4H-1,2-oxazole;ethane?
The InChIKey is JGUXIVAAFYXRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3S.C2H6/c1-10(2)4-9(16-20-10)21(18,19)6-8-7(11(12,13)14)5-17(3)15-8;1-2/h5H,4,6H2,1-3H3;1-2H3.
What are the key properties of 5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfonyl]-4H-1,2-oxazole;ethane?
5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfonyl]-4H-1,2-oxazole;ethane has a molecular weight of 355.38 g/mol, XLogP of 2.89, 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-4-(trifluoromethyl)pyrazol-3-yl]methylsulfonyl]-4H-1,2-oxazole;ethane is sourced from PubChem (CID 143194161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).