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

C13H16F5N3O3S — CID 89164389

IUPAC3-[[5-(2,2-difluoroethyl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1CC(F)F
InChIInChI=1S/C13H16F5N3O3S/c1-12(2)5-10(20-24-12)25(22,23)6-7-8(4-9(14)15)21(3)19-11(7)13(16,17)18/h9H,4-6H2,1-3H3
InChIKeyGDNDXUBCUWWMCN-UHFFFAOYSA-N
MW389.35 g/mol
LogP2.67
Rot. Bonds4

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

3-[[5-(2,2-difluoroethyl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 89164389) has the molecular formula C13H16F5N3O3S and a molecular weight of 389.35 g/mol. Its IUPAC name is 3-[[5-(2,2-difluoroethyl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[[5-(2,2-difluoroethyl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
PubChem CID89164389
Molecular FormulaC13H16F5N3O3S
Molecular Weight389.35 g/mol
Exact Mass389.08
IUPAC Name3-[[5-(2,2-difluoroethyl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1CC(F)F
InChIInChI=1S/C13H16F5N3O3S/c1-12(2)5-10(20-24-12)25(22,23)6-7-8(4-9(14)15)21(3)19-11(7)13(16,17)18/h9H,4-6H2,1-3H3
InChIKeyGDNDXUBCUWWMCN-UHFFFAOYSA-N
XLogP2.67
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5,5-dimethyl-3-[[1-methyl-5-prop-2-ynoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole
CID 59006212
4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfinate
CID 89305927
3-[[5-(cyclopropylmethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 59006206
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
3-[fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole
CID 129152954
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
5-(chloromethyl)-3-[[1-ethyl-5-methoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole
CID 22934899

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2,2-difluoroethyl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[[5-(2,2-difluoroethyl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole (CID 89164389) is 3-[[5-(2,2-difluoroethyl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[[5-(2,2-difluoroethyl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[[5-(2,2-difluoroethyl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole is Cn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1CC(F)F.
What is the InChIKey of 3-[[5-(2,2-difluoroethyl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is GDNDXUBCUWWMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F5N3O3S/c1-12(2)5-10(20-24-12)25(22,23)6-7-8(4-9(14)15)21(3)19-11(7)13(16,17)18/h9H,4-6H2,1-3H3.
What are the key properties of 3-[[5-(2,2-difluoroethyl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
3-[[5-(2,2-difluoroethyl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 389.35 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2,2-difluoroethyl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 89164389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).