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

C12H14ClF4N3OS — CID 22934872

IUPAC5-(chloromethyl)-3-[[1-ethyl-5-fluoro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole
SMILESCCn1nc(C(F)(F)F)c(CSC2=NOC(C)(CCl)C2)c1F
InChIInChI=1S/C12H14ClF4N3OS/c1-3-20-10(14)7(9(18-20)12(15,16)17)5-22-8-4-11(2,6-13)21-19-8/h3-6H2,1-2H3
InChIKeyCSTJALYBPBDTNH-UHFFFAOYSA-N
MW359.78 g/mol
LogP4.03
Rot. Bonds4

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

5-(chloromethyl)-3-[[1-ethyl-5-fluoro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole (PubChem CID 22934872) has the molecular formula C12H14ClF4N3OS and a molecular weight of 359.78 g/mol. Its IUPAC name is 5-(chloromethyl)-3-[[1-ethyl-5-fluoro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-[[1-ethyl-5-fluoro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole
PubChem CID22934872
Molecular FormulaC12H14ClF4N3OS
Molecular Weight359.78 g/mol
Exact Mass359.05
IUPAC Name5-(chloromethyl)-3-[[1-ethyl-5-fluoro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole
SMILESCCn1nc(C(F)(F)F)c(CSC2=NOC(C)(CCl)C2)c1F
InChIInChI=1S/C12H14ClF4N3OS/c1-3-20-10(14)7(9(18-20)12(15,16)17)5-22-8-4-11(2,6-13)21-19-8/h3-6H2,1-2H3
InChIKeyCSTJALYBPBDTNH-UHFFFAOYSA-N
XLogP4.03
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.78
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-[[1-ethyl-5-fluoro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole?
The IUPAC name of 5-(chloromethyl)-3-[[1-ethyl-5-fluoro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole (CID 22934872) is 5-(chloromethyl)-3-[[1-ethyl-5-fluoro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole.
What is the SMILES notation for 5-(chloromethyl)-3-[[1-ethyl-5-fluoro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole?
The canonical SMILES for 5-(chloromethyl)-3-[[1-ethyl-5-fluoro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole is CCn1nc(C(F)(F)F)c(CSC2=NOC(C)(CCl)C2)c1F.
What is the InChIKey of 5-(chloromethyl)-3-[[1-ethyl-5-fluoro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole?
The InChIKey is CSTJALYBPBDTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF4N3OS/c1-3-20-10(14)7(9(18-20)12(15,16)17)5-22-8-4-11(2,6-13)21-19-8/h3-6H2,1-2H3.
What are the key properties of 5-(chloromethyl)-3-[[1-ethyl-5-fluoro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole?
5-(chloromethyl)-3-[[1-ethyl-5-fluoro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole has a molecular weight of 359.78 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-[[1-ethyl-5-fluoro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole is sourced from PubChem (CID 22934872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).