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

C17H17ClF3N3O2S — CID 91302511

IUPAC3-[[5-(2-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5,5-dimethyl-2H-1,2-oxazole
SMILESCn1nc(C(F)(F)F)c(CSC2=CC(C)(C)ON2)c1Oc1ccccc1Cl
InChIInChI=1S/C17H17ClF3N3O2S/c1-16(2)8-13(23-26-16)27-9-10-14(17(19,20)21)22-24(3)15(10)25-12-7-5-4-6-11(12)18/h4-8,23H,9H2,1-3H3
InChIKeyZMNQZLZYFSYVNZ-UHFFFAOYSA-N
MW419.86 g/mol
LogP5.27
Rot. Bonds5

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

3-[[5-(2-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5,5-dimethyl-2H-1,2-oxazole (PubChem CID 91302511) has the molecular formula C17H17ClF3N3O2S and a molecular weight of 419.86 g/mol. Its IUPAC name is 3-[[5-(2-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5,5-dimethyl-2H-1,2-oxazole.

Molecular Properties

Compound Name3-[[5-(2-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5,5-dimethyl-2H-1,2-oxazole
PubChem CID91302511
Molecular FormulaC17H17ClF3N3O2S
Molecular Weight419.86 g/mol
Exact Mass419.07
IUPAC Name3-[[5-(2-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5,5-dimethyl-2H-1,2-oxazole
SMILESCn1nc(C(F)(F)F)c(CSC2=CC(C)(C)ON2)c1Oc1ccccc1Cl
InChIInChI=1S/C17H17ClF3N3O2S/c1-16(2)8-13(23-26-16)27-9-10-14(17(19,20)21)22-24(3)15(10)25-12-7-5-4-6-11(12)18/h4-8,23H,9H2,1-3H3
InChIKeyZMNQZLZYFSYVNZ-UHFFFAOYSA-N
XLogP5.27
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.86
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5,5-dimethyl-2H-1,2-oxazole?
The IUPAC name of 3-[[5-(2-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5,5-dimethyl-2H-1,2-oxazole (CID 91302511) is 3-[[5-(2-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5,5-dimethyl-2H-1,2-oxazole.
What is the SMILES notation for 3-[[5-(2-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5,5-dimethyl-2H-1,2-oxazole?
The canonical SMILES for 3-[[5-(2-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5,5-dimethyl-2H-1,2-oxazole is Cn1nc(C(F)(F)F)c(CSC2=CC(C)(C)ON2)c1Oc1ccccc1Cl.
What is the InChIKey of 3-[[5-(2-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5,5-dimethyl-2H-1,2-oxazole?
The InChIKey is ZMNQZLZYFSYVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O2S/c1-16(2)8-13(23-26-16)27-9-10-14(17(19,20)21)22-24(3)15(10)25-12-7-5-4-6-11(12)18/h4-8,23H,9H2,1-3H3.
What are the key properties of 3-[[5-(2-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5,5-dimethyl-2H-1,2-oxazole?
3-[[5-(2-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5,5-dimethyl-2H-1,2-oxazole has a molecular weight of 419.86 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5,5-dimethyl-2H-1,2-oxazole is sourced from PubChem (CID 91302511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).