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

C12H15ClF3N3OS — CID 46189197

IUPAC3-[[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCc1nn(CC(F)(F)F)c(CSC2=NOC(C)(C)C2)c1Cl
InChIInChI=1S/C12H15ClF3N3OS/c1-7-10(13)8(19(17-7)6-12(14,15)16)5-21-9-4-11(2,3)20-18-9/h4-6H2,1-3H3
InChIKeyMGVRNYBOWBZRGY-UHFFFAOYSA-N
MW341.79 g/mol
LogP4.15
Rot. Bonds3

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

3-[[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 46189197) has the molecular formula C12H15ClF3N3OS and a molecular weight of 341.79 g/mol. Its IUPAC name is 3-[[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
PubChem CID46189197
Molecular FormulaC12H15ClF3N3OS
Molecular Weight341.79 g/mol
Exact Mass341.06
IUPAC Name3-[[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCc1nn(CC(F)(F)F)c(CSC2=NOC(C)(C)C2)c1Cl
InChIInChI=1S/C12H15ClF3N3OS/c1-7-10(13)8(19(17-7)6-12(14,15)16)5-21-9-4-11(2,3)20-18-9/h4-6H2,1-3H3
InChIKeyMGVRNYBOWBZRGY-UHFFFAOYSA-N
XLogP4.15
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
CID 46189376
3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
CID 46189377
4-Chloro-5-[(5,5-dimethyl-4,5-dihydroisoxazol-3-yl)sulfonylmethyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 46189378
3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 46189380
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-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-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
5-chloromethyl-3-(1-ethyl-5-fluoro-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-5-methyl-2-isoxazoline
CID 22934872
5-chloromethyl-3-(5-cyano-1-ethyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-5-methyl-2-isoxazoline
CID 22934878
3-[[5-chloro-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole
CID 22934890

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole (CID 46189197) is 3-[[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole is Cc1nn(CC(F)(F)F)c(CSC2=NOC(C)(C)C2)c1Cl.
What is the InChIKey of 3-[[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is MGVRNYBOWBZRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N3OS/c1-7-10(13)8(19(17-7)6-12(14,15)16)5-21-9-4-11(2,3)20-18-9/h4-6H2,1-3H3.
What are the key properties of 3-[[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole?
3-[[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 341.79 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 46189197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).