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

C11H14F3N3O3S — CID 59739588

IUPAC5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfonyl]-4H-1,2-oxazole
SMILESCn1cc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)n1
InChIInChI=1S/C11H14F3N3O3S/c1-10(2)4-9(16-20-10)21(18,19)6-8-7(11(12,13)14)5-17(3)15-8/h5H,4,6H2,1-3H3
InChIKeyAYMYIPPGOLWIOV-UHFFFAOYSA-N
MW325.31 g/mol
LogP1.87
Rot. Bonds2

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

5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfonyl]-4H-1,2-oxazole (PubChem CID 59739588) has the molecular formula C11H14F3N3O3S and a molecular weight of 325.31 g/mol. Its IUPAC name is 5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfonyl]-4H-1,2-oxazole.

Molecular Properties

Compound Name5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfonyl]-4H-1,2-oxazole
PubChem CID59739588
Molecular FormulaC11H14F3N3O3S
Molecular Weight325.31 g/mol
Exact Mass325.07
IUPAC Name5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfonyl]-4H-1,2-oxazole
SMILESCn1cc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)n1
InChIInChI=1S/C11H14F3N3O3S/c1-10(2)4-9(16-20-10)21(18,19)6-8-7(11(12,13)14)5-17(3)15-8/h5H,4,6H2,1-3H3
InChIKeyAYMYIPPGOLWIOV-UHFFFAOYSA-N
XLogP1.87
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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?
The IUPAC name of 5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfonyl]-4H-1,2-oxazole (CID 59739588) is 5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfonyl]-4H-1,2-oxazole.
What is the SMILES notation for 5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfonyl]-4H-1,2-oxazole?
The canonical SMILES for 5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfonyl]-4H-1,2-oxazole is 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?
The InChIKey is AYMYIPPGOLWIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3S/c1-10(2)4-9(16-20-10)21(18,19)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]methylsulfonyl]-4H-1,2-oxazole?
5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfonyl]-4H-1,2-oxazole has a molecular weight of 325.31 g/mol, XLogP of 1.87, 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 is sourced from PubChem (CID 59739588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).