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

C12H14F5N3O2S — CID 11617426

IUPAC3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCn1nc(C(F)(F)F)c(CSC2=NOC(C)(C)C2)c1OC(F)F
InChIInChI=1S/C12H14F5N3O2S/c1-11(2)4-7(19-22-11)23-5-6-8(12(15,16)17)18-20(3)9(6)21-10(13)14/h10H,4-5H2,1-3H3
InChIKeyARJPLYZBOHQOCK-UHFFFAOYSA-N
MW359.32 g/mol
LogP3.79
Rot. Bonds4

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

3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 11617426) has the molecular formula C12H14F5N3O2S and a molecular weight of 359.32 g/mol. Its IUPAC name is 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
PubChem CID11617426
Molecular FormulaC12H14F5N3O2S
Molecular Weight359.32 g/mol
Exact Mass359.07
IUPAC Name3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCn1nc(C(F)(F)F)c(CSC2=NOC(C)(C)C2)c1OC(F)F
InChIInChI=1S/C12H14F5N3O2S/c1-11(2)4-7(19-22-11)23-5-6-8(12(15,16)17)18-20(3)9(6)21-10(13)14/h10H,4-5H2,1-3H3
InChIKeyARJPLYZBOHQOCK-UHFFFAOYSA-N
XLogP3.79
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole (CID 11617426) is 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole is Cn1nc(C(F)(F)F)c(CSC2=NOC(C)(C)C2)c1OC(F)F.
What is the InChIKey of 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is ARJPLYZBOHQOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F5N3O2S/c1-11(2)4-7(19-22-11)23-5-6-8(12(15,16)17)18-20(3)9(6)21-10(13)14/h10H,4-5H2,1-3H3.
What are the key properties of 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole?
3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 359.32 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 11617426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).