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

C11H11ClF5N3O3S — CID 11657454

IUPAC3-[[5-chloro-1-(difluoromethyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCC1(C)CC(S(=O)(=O)Cc2c(C(F)(F)F)nn(C(F)F)c2Cl)=NO1
InChIInChI=1S/C11H11ClF5N3O3S/c1-10(2)3-6(19-23-10)24(21,22)4-5-7(11(15,16)17)18-20(8(5)12)9(13)14/h9H,3-4H2,1-2H3
InChIKeyZASFSMRVMLRVNU-UHFFFAOYSA-N
MW395.74 g/mol
LogP3.38
Rot. Bonds3

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

3-[[5-chloro-1-(difluoromethyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 11657454) has the molecular formula C11H11ClF5N3O3S and a molecular weight of 395.74 g/mol. Its IUPAC name is 3-[[5-chloro-1-(difluoromethyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[[5-chloro-1-(difluoromethyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
PubChem CID11657454
Molecular FormulaC11H11ClF5N3O3S
Molecular Weight395.74 g/mol
Exact Mass395.01
IUPAC Name3-[[5-chloro-1-(difluoromethyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCC1(C)CC(S(=O)(=O)Cc2c(C(F)(F)F)nn(C(F)F)c2Cl)=NO1
InChIInChI=1S/C11H11ClF5N3O3S/c1-10(2)3-6(19-23-10)24(21,22)4-5-7(11(15,16)17)18-20(8(5)12)9(13)14/h9H,3-4H2,1-2H3
InChIKeyZASFSMRVMLRVNU-UHFFFAOYSA-N
XLogP3.38
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.74
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-1-(difluoromethyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[[5-chloro-1-(difluoromethyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole (CID 11657454) is 3-[[5-chloro-1-(difluoromethyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[[5-chloro-1-(difluoromethyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[[5-chloro-1-(difluoromethyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole is CC1(C)CC(S(=O)(=O)Cc2c(C(F)(F)F)nn(C(F)F)c2Cl)=NO1.
What is the InChIKey of 3-[[5-chloro-1-(difluoromethyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is ZASFSMRVMLRVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF5N3O3S/c1-10(2)3-6(19-23-10)24(21,22)4-5-7(11(15,16)17)18-20(8(5)12)9(13)14/h9H,3-4H2,1-2H3.
What are the key properties of 3-[[5-chloro-1-(difluoromethyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
3-[[5-chloro-1-(difluoromethyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 395.74 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-1-(difluoromethyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 11657454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).