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

C14H16F3N3O4S — CID 59006212

IUPAC5,5-dimethyl-3-[[1-methyl-5-prop-2-ynoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole
SMILESC#CCOc1c(CS(=O)(=O)C2=NOC(C)(C)C2)c(C(F)(F)F)nn1C
InChIInChI=1S/C14H16F3N3O4S/c1-5-6-23-12-9(11(14(15,16)17)18-20(12)4)8-25(21,22)10-7-13(2,3)24-19-10/h1H,6-8H2,2-4H3
InChIKeyVBDWQAANIFAHIA-UHFFFAOYSA-N
MW379.36 g/mol
LogP1.88
Rot. Bonds4

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

5,5-dimethyl-3-[[1-methyl-5-prop-2-ynoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole (PubChem CID 59006212) has the molecular formula C14H16F3N3O4S and a molecular weight of 379.36 g/mol. Its IUPAC name is 5,5-dimethyl-3-[[1-methyl-5-prop-2-ynoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole.

Molecular Properties

Compound Name5,5-dimethyl-3-[[1-methyl-5-prop-2-ynoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole
PubChem CID59006212
Molecular FormulaC14H16F3N3O4S
Molecular Weight379.36 g/mol
Exact Mass379.08
IUPAC Name5,5-dimethyl-3-[[1-methyl-5-prop-2-ynoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole
SMILESC#CCOc1c(CS(=O)(=O)C2=NOC(C)(C)C2)c(C(F)(F)F)nn1C
InChIInChI=1S/C14H16F3N3O4S/c1-5-6-23-12-9(11(14(15,16)17)18-20(12)4)8-25(21,22)10-7-13(2,3)24-19-10/h1H,6-8H2,2-4H3
InChIKeyVBDWQAANIFAHIA-UHFFFAOYSA-N
XLogP1.88
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[5-(cyclopropylmethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 59006206
3-[[5-(2,2-difluoroethyl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 89164389
4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfinate
CID 89305927
3-[[5-(2,2-difluoroethoxy)-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 23075684
3-[[5-(difluoromethoxy)-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 23075704
5-(chloromethyl)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole
CID 22934887
5,5-dimethyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-4H-1,2-oxazole
CID 69189400
2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide;3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 122590304
5-(chloromethyl)-3-[[1-ethyl-5-methoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole
CID 22934899
5-chloro-4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one
CID 69039018
3-[(5-fluoro-2-methyltriazol-4-yl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 138704974
3-[fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole
CID 129152954

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[[1-methyl-5-prop-2-ynoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole?
The IUPAC name of 5,5-dimethyl-3-[[1-methyl-5-prop-2-ynoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole (CID 59006212) is 5,5-dimethyl-3-[[1-methyl-5-prop-2-ynoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole.
What is the SMILES notation for 5,5-dimethyl-3-[[1-methyl-5-prop-2-ynoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole?
The canonical SMILES for 5,5-dimethyl-3-[[1-methyl-5-prop-2-ynoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole is C#CCOc1c(CS(=O)(=O)C2=NOC(C)(C)C2)c(C(F)(F)F)nn1C.
What is the InChIKey of 5,5-dimethyl-3-[[1-methyl-5-prop-2-ynoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole?
The InChIKey is VBDWQAANIFAHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O4S/c1-5-6-23-12-9(11(14(15,16)17)18-20(12)4)8-25(21,22)10-7-13(2,3)24-19-10/h1H,6-8H2,2-4H3.
What are the key properties of 5,5-dimethyl-3-[[1-methyl-5-prop-2-ynoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole?
5,5-dimethyl-3-[[1-methyl-5-prop-2-ynoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole has a molecular weight of 379.36 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[[1-methyl-5-prop-2-ynoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole is sourced from PubChem (CID 59006212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).