5-(chloromethyl)-3-[[5-ethoxy-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole

C14H19ClF3N3O2S — CID 22934880

IUPAC5-(chloromethyl)-3-[[5-ethoxy-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole
SMILESCCOc1c(CSC2=NOC(C)(CCl)C2)c(C(F)(F)F)nn1CC
InChIInChI=1S/C14H19ClF3N3O2S/c1-4-21-12(22-5-2)9(11(19-21)14(16,17)18)7-24-10-6-13(3,8-15)23-20-10/h4-8H2,1-3H3
InChIKeyZBILLRASRRLXBK-UHFFFAOYSA-N
MW385.84 g/mol
LogP4.28
Rot. Bonds6

About 5-(chloromethyl)-3-[[5-ethoxy-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole

5-(chloromethyl)-3-[[5-ethoxy-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole (PubChem CID 22934880) has the molecular formula C14H19ClF3N3O2S and a molecular weight of 385.84 g/mol. Its IUPAC name is 5-(chloromethyl)-3-[[5-ethoxy-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-[[5-ethoxy-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole
PubChem CID22934880
Molecular FormulaC14H19ClF3N3O2S
Molecular Weight385.84 g/mol
Exact Mass385.08
IUPAC Name5-(chloromethyl)-3-[[5-ethoxy-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole
SMILESCCOc1c(CSC2=NOC(C)(CCl)C2)c(C(F)(F)F)nn1CC
InChIInChI=1S/C14H19ClF3N3O2S/c1-4-21-12(22-5-2)9(11(19-21)14(16,17)18)7-24-10-6-13(3,8-15)23-20-10/h4-8H2,1-3H3
InChIKeyZBILLRASRRLXBK-UHFFFAOYSA-N
XLogP4.28
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.84
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(5-difluoromethoxy-1-methyl-3-trifluoromethyl-1H-pyrazole-4-ylmethylthio)-5,5-dimethyl-2-isoxazoline
CID 11617426
5,5-dimethyl-3-(3-methoxy-1-methyl-5-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-2-isoxazoline
CID 17862851
3-[[5-methoxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 17862872
3-[[3-ethoxy-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 17862876
3-(5-cyclopentyloxy-1-methyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-5,5-dimethyl-2-isoxazoline
CID 17862879
5,5-dimethyl-3-(3-ethoxy-1-methyl-5-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-2-isoxazoline
CID 17862900
5,5-dimethyl-3-(5-methoxy-1-methyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-2-isoxazoline
CID 17862925
5-(chloromethyl)-3-[[5-ethoxy-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole
CID 22934873
5-chloromethyl-3-(5-methoxy-1-methyl-3-trifluoromethyl-1H-pyrazol-4-ylmeth-ylthio)-5-methyl-2-isoxazoline
CID 22934883
5-chloromethyl-3-(1-ethyl-5-methoxy-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-5-meth-yl-2-isoxazoline
CID 22934885
5-chloromethyl-3-(1-methyl-5-isopropoxy-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-5-methyl-2-isoxazoline
CID 22934892
5-(chloromethyl)-3-[[1-ethyl-5-methoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole
CID 22934899

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-[[5-ethoxy-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole?
The IUPAC name of 5-(chloromethyl)-3-[[5-ethoxy-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole (CID 22934880) is 5-(chloromethyl)-3-[[5-ethoxy-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole.
What is the SMILES notation for 5-(chloromethyl)-3-[[5-ethoxy-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole?
The canonical SMILES for 5-(chloromethyl)-3-[[5-ethoxy-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole is CCOc1c(CSC2=NOC(C)(CCl)C2)c(C(F)(F)F)nn1CC.
What is the InChIKey of 5-(chloromethyl)-3-[[5-ethoxy-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole?
The InChIKey is ZBILLRASRRLXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF3N3O2S/c1-4-21-12(22-5-2)9(11(19-21)14(16,17)18)7-24-10-6-13(3,8-15)23-20-10/h4-8H2,1-3H3.
What are the key properties of 5-(chloromethyl)-3-[[5-ethoxy-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole?
5-(chloromethyl)-3-[[5-ethoxy-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole has a molecular weight of 385.84 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-[[5-ethoxy-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole is sourced from PubChem (CID 22934880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).