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

C11H14F3N3O2S — CID 69025022

IUPAC5,5-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfinyl]-4H-1,2-oxazole
SMILESCn1cc(CS(=O)C2=NOC(C)(C)C2)c(C(F)(F)F)n1
InChIInChI=1S/C11H14F3N3O2S/c1-10(2)4-8(16-19-10)20(18)6-7-5-17(3)15-9(7)11(12,13)14/h5H,4,6H2,1-3H3
InChIKeyYAKSKMONEVJHLM-UHFFFAOYSA-N
MW309.31 g/mol
LogP2.20
Rot. Bonds2

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

5,5-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfinyl]-4H-1,2-oxazole (PubChem CID 69025022) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is 5,5-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfinyl]-4H-1,2-oxazole.

Molecular Properties

Compound Name5,5-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfinyl]-4H-1,2-oxazole
PubChem CID69025022
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Name5,5-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfinyl]-4H-1,2-oxazole
SMILESCn1cc(CS(=O)C2=NOC(C)(C)C2)c(C(F)(F)F)n1
InChIInChI=1S/C11H14F3N3O2S/c1-10(2)4-8(16-19-10)20(18)6-7-5-17(3)15-9(7)11(12,13)14/h5H,4,6H2,1-3H3
InChIKeyYAKSKMONEVJHLM-UHFFFAOYSA-N
XLogP2.20
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfinyl]-4H-1,2-oxazole?
The IUPAC name of 5,5-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfinyl]-4H-1,2-oxazole (CID 69025022) is 5,5-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfinyl]-4H-1,2-oxazole.
What is the SMILES notation for 5,5-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfinyl]-4H-1,2-oxazole?
The canonical SMILES for 5,5-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfinyl]-4H-1,2-oxazole is Cn1cc(CS(=O)C2=NOC(C)(C)C2)c(C(F)(F)F)n1.
What is the InChIKey of 5,5-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfinyl]-4H-1,2-oxazole?
The InChIKey is YAKSKMONEVJHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c1-10(2)4-8(16-19-10)20(18)6-7-5-17(3)15-9(7)11(12,13)14/h5H,4,6H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfinyl]-4H-1,2-oxazole?
5,5-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfinyl]-4H-1,2-oxazole has a molecular weight of 309.31 g/mol, XLogP of 2.20, 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-3-(trifluoromethyl)pyrazol-4-yl]methylsulfinyl]-4H-1,2-oxazole is sourced from PubChem (CID 69025022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).