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

C11H11ClF5N3O3S — CID 91122338

IUPAC3-[[5-chloro-1-(difluoromethyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole
SMILESCC1(C)C=C(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/h3,9,19H,4H2,1-2H3
InChIKeyGYRMHJKGOKWKAW-UHFFFAOYSA-N
MW395.74 g/mol
LogP3.02
Rot. Bonds4

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

3-[[5-chloro-1-(difluoromethyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole (PubChem CID 91122338) 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-2H-1,2-oxazole.

Molecular Properties

Compound Name3-[[5-chloro-1-(difluoromethyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole
PubChem CID91122338
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-2H-1,2-oxazole
SMILESCC1(C)C=C(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/h3,9,19H,4H2,1-2H3
InChIKeyGYRMHJKGOKWKAW-UHFFFAOYSA-N
XLogP3.02
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.74
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole
CID 90697307
3-(5-chloro-1-difluoromethyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylsulfonyl)-5,5-dimethyl-2-isoxazoline
CID 11657454
3-(5-chloro-1-difluoromethyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-5,5-dimethyl-2-isoxazoline
CID 17862849
3-(3-chloro-1-difluoromethyl-5-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-5,5-dimethyl-2-isoxazoline
CID 17862866
3-(5-chloro-3-difluoromethyl-1-methyl-1H-pyrazol-4-ylmethylthio)-5,5-dimethyl-2-isoxazoline
CID 17862883
3-(3-chloro-1-difluoromethyl-5-trifluoromethyl-1H-pyrazol-4-ylmethylsulfonyl)-5,5-dimethyl-2-isoxazoline
CID 17862895
3-(5-chloro-3-difluoromethyl-1-methyl-1H-pyrazol-4-ylmethylsulfonyl)-5,5-dimethyl-2-isoxazoline
CID 17862924
5-(chloromethyl)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole
CID 22934887
3-[[5-chloro-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole
CID 22934895
3-[[5-chloro-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 59006208
3-[[3-chloro-1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 59006211
3-(5-Chloro-1-methyl-3-trifluoromethylpyrazol-4-ylmethanesulfonyl)-5,5-dimethyl-2-isoxazoline
CID 59006217

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-1-(difluoromethyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole?
The IUPAC name of 3-[[5-chloro-1-(difluoromethyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole (CID 91122338) is 3-[[5-chloro-1-(difluoromethyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole.
What is the SMILES notation for 3-[[5-chloro-1-(difluoromethyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole?
The canonical SMILES for 3-[[5-chloro-1-(difluoromethyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole is CC1(C)C=C(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-2H-1,2-oxazole?
The InChIKey is GYRMHJKGOKWKAW-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/h3,9,19H,4H2,1-2H3.
What are the key properties of 3-[[5-chloro-1-(difluoromethyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole?
3-[[5-chloro-1-(difluoromethyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole has a molecular weight of 395.74 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 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-2H-1,2-oxazole is sourced from PubChem (CID 91122338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).