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

C13H16F5N3O4S — CID 23075668

IUPAC3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-ethyl-5-methyl-4H-1,2-oxazole
SMILESCCC1(C)CC(S(=O)(=O)Cc2c(C(F)(F)F)nn(C)c2OC(F)F)=NO1
InChIInChI=1S/C13H16F5N3O4S/c1-4-12(2)5-8(20-25-12)26(22,23)6-7-9(13(16,17)18)19-21(3)10(7)24-11(14)15/h11H,4-6H2,1-3H3
InChIKeyLOYAWMACSPBVIT-UHFFFAOYSA-N
MW405.35 g/mol
LogP2.86
Rot. Bonds5

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

3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-ethyl-5-methyl-4H-1,2-oxazole (PubChem CID 23075668) has the molecular formula C13H16F5N3O4S and a molecular weight of 405.35 g/mol. Its IUPAC name is 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-ethyl-5-methyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-ethyl-5-methyl-4H-1,2-oxazole
PubChem CID23075668
Molecular FormulaC13H16F5N3O4S
Molecular Weight405.35 g/mol
Exact Mass405.08
IUPAC Name3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-ethyl-5-methyl-4H-1,2-oxazole
SMILESCCC1(C)CC(S(=O)(=O)Cc2c(C(F)(F)F)nn(C)c2OC(F)F)=NO1
InChIInChI=1S/C13H16F5N3O4S/c1-4-12(2)5-8(20-25-12)26(22,23)6-7-9(13(16,17)18)19-21(3)10(7)24-11(14)15/h11H,4-6H2,1-3H3
InChIKeyLOYAWMACSPBVIT-UHFFFAOYSA-N
XLogP2.86
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Pyroxasulfone
CID 11556910
3-(5-difluoromethoxy-1-methyl-3-trifluoromethyl-1H-pyrazole-4-ylmethylthio)-5,5-dimethyl-2-isoxazoline
CID 11617426
3-[[5-cyclopentyloxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 17862848
5,5-dimethyl-3-(3-methoxy-1-methyl-5-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-2-isoxazoline
CID 17862851
3-[[5-methoxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 17862872
3-[[3-ethoxy-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 17862876
3-(5-cyclopentyloxy-1-methyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-5,5-dimethyl-2-isoxazoline
CID 17862879
5,5-dimethyl-3-(3-ethoxy-1-methyl-5-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-2-isoxazoline
CID 17862900
5,5-dimethyl-3-(5-methoxy-1-methyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-2-isoxazoline
CID 17862925
5-(chloromethyl)-3-[[5-ethoxy-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole
CID 22934873
5-chloromethyl-3-(5-methoxy-1-methyl-3-trifluoromethyl-1H-pyrazol-4-ylmeth-ylthio)-5-methyl-2-isoxazoline
CID 22934883
5-chloromethyl-3-(1-ethyl-5-methoxy-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-5-meth-yl-2-isoxazoline
CID 22934885

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-ethyl-5-methyl-4H-1,2-oxazole?
The IUPAC name of 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-ethyl-5-methyl-4H-1,2-oxazole (CID 23075668) is 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-ethyl-5-methyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-ethyl-5-methyl-4H-1,2-oxazole?
The canonical SMILES for 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-ethyl-5-methyl-4H-1,2-oxazole is CCC1(C)CC(S(=O)(=O)Cc2c(C(F)(F)F)nn(C)c2OC(F)F)=NO1.
What is the InChIKey of 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-ethyl-5-methyl-4H-1,2-oxazole?
The InChIKey is LOYAWMACSPBVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F5N3O4S/c1-4-12(2)5-8(20-25-12)26(22,23)6-7-9(13(16,17)18)19-21(3)10(7)24-11(14)15/h11H,4-6H2,1-3H3.
What are the key properties of 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-ethyl-5-methyl-4H-1,2-oxazole?
3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-ethyl-5-methyl-4H-1,2-oxazole has a molecular weight of 405.35 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-ethyl-5-methyl-4H-1,2-oxazole is sourced from PubChem (CID 23075668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).