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

C12H15ClF3N3O2S — CID 22934883

IUPAC5-(chloromethyl)-3-[[5-methoxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole
SMILESCOc1c(CSC2=NOC(C)(CCl)C2)c(C(F)(F)F)nn1C
InChIInChI=1S/C12H15ClF3N3O2S/c1-11(6-13)4-8(18-21-11)22-5-7-9(12(14,15)16)17-19(2)10(7)20-3/h4-6H2,1-3H3
InChIKeyAAGCKTMVZXPPRS-UHFFFAOYSA-N
MW357.79 g/mol
LogP3.41
Rot. Bonds4

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

5-(chloromethyl)-3-[[5-methoxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole (PubChem CID 22934883) has the molecular formula C12H15ClF3N3O2S and a molecular weight of 357.79 g/mol. Its IUPAC name is 5-(chloromethyl)-3-[[5-methoxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-[[5-methoxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole
PubChem CID22934883
Molecular FormulaC12H15ClF3N3O2S
Molecular Weight357.79 g/mol
Exact Mass357.05
IUPAC Name5-(chloromethyl)-3-[[5-methoxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole
SMILESCOc1c(CSC2=NOC(C)(CCl)C2)c(C(F)(F)F)nn1C
InChIInChI=1S/C12H15ClF3N3O2S/c1-11(6-13)4-8(18-21-11)22-5-7-9(12(14,15)16)17-19(2)10(7)20-3/h4-6H2,1-3H3
InChIKeyAAGCKTMVZXPPRS-UHFFFAOYSA-N
XLogP3.41
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 53.41
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

Pyroxasulfone
CID 11556910
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
4-chloromethyl-3-methoxy-1-methyl-5-trifluoromethyl-1H-pyrazole
CID 17862881
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-ethoxy-1-ethyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-5-methyl-2-isoxazoline
CID 22934880
5-chloromethyl-3-(1-ethyl-5-methoxy-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-5-meth-yl-2-isoxazoline
CID 22934885

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-[[5-methoxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole?
The IUPAC name of 5-(chloromethyl)-3-[[5-methoxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole (CID 22934883) is 5-(chloromethyl)-3-[[5-methoxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole.
What is the SMILES notation for 5-(chloromethyl)-3-[[5-methoxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole?
The canonical SMILES for 5-(chloromethyl)-3-[[5-methoxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole is COc1c(CSC2=NOC(C)(CCl)C2)c(C(F)(F)F)nn1C.
What is the InChIKey of 5-(chloromethyl)-3-[[5-methoxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole?
The InChIKey is AAGCKTMVZXPPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N3O2S/c1-11(6-13)4-8(18-21-11)22-5-7-9(12(14,15)16)17-19(2)10(7)20-3/h4-6H2,1-3H3.
What are the key properties of 5-(chloromethyl)-3-[[5-methoxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole?
5-(chloromethyl)-3-[[5-methoxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole has a molecular weight of 357.79 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-[[5-methoxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole is sourced from PubChem (CID 22934883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).