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

C11H13ClF3N3O3S — CID 59006222

IUPAC3-[[3-chloro-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCn1nc(Cl)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1C(F)(F)F
InChIInChI=1S/C11H13ClF3N3O3S/c1-10(2)4-7(17-21-10)22(19,20)5-6-8(11(13,14)15)18(3)16-9(6)12/h4-5H2,1-3H3
InChIKeyRCUGGOHZBDEQAZ-UHFFFAOYSA-N
MW359.76 g/mol
LogP2.52
Rot. Bonds2

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

3-[[3-chloro-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 59006222) has the molecular formula C11H13ClF3N3O3S and a molecular weight of 359.76 g/mol. Its IUPAC name is 3-[[3-chloro-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[[3-chloro-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
PubChem CID59006222
Molecular FormulaC11H13ClF3N3O3S
Molecular Weight359.76 g/mol
Exact Mass359.03
IUPAC Name3-[[3-chloro-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCn1nc(Cl)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1C(F)(F)F
InChIInChI=1S/C11H13ClF3N3O3S/c1-10(2)4-7(17-21-10)22(19,20)5-6-8(11(13,14)15)18(3)16-9(6)12/h4-5H2,1-3H3
InChIKeyRCUGGOHZBDEQAZ-UHFFFAOYSA-N
XLogP2.52
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.76
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-Chloro-5-[(5,5-dimethyl-4,5-dihydroisoxazol-3-yl)sulfonylmethyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 46189378
3-(5-chloro-1-methyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-5-chloromethyl-5-methyl-2-isoxazoline
CID 11314445
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-(1-tert-butyl-5-chloro-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-5,5-dimethyl-2-isoxazoline
CID 17862859
3-(3-chloro-1-difluoromethyl-5-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-5,5-dimethyl-2-isoxazoline
CID 17862866
5,5-dimethyl-3-(5-fluoro-1-methyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-2-isoxazoline
CID 17862882
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-[[1-ethyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole
CID 22934871
5-chloromethyl-3-(1-ethyl-5-fluoro-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-5-methyl-2-isoxazoline
CID 22934872

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[[3-chloro-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole (CID 59006222) is 3-[[3-chloro-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[[3-chloro-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[[3-chloro-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole is Cn1nc(Cl)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1C(F)(F)F.
What is the InChIKey of 3-[[3-chloro-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is RCUGGOHZBDEQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N3O3S/c1-10(2)4-7(17-21-10)22(19,20)5-6-8(11(13,14)15)18(3)16-9(6)12/h4-5H2,1-3H3.
What are the key properties of 3-[[3-chloro-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
3-[[3-chloro-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 359.76 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 59006222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).