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

C13H17ClF3N3OS2 — CID 22934879

IUPAC5-(chloromethyl)-3-[[1-ethyl-5-methylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole
SMILESCCn1nc(C(F)(F)F)c(CSC2=NOC(C)(CCl)C2)c1SC
InChIInChI=1S/C13H17ClF3N3OS2/c1-4-20-11(22-3)8(10(18-20)13(15,16)17)6-23-9-5-12(2,7-14)21-19-9/h4-7H2,1-3H3
InChIKeyKIFLEYNSDWCQQV-UHFFFAOYSA-N
MW387.88 g/mol
LogP4.61
Rot. Bonds5

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

5-(chloromethyl)-3-[[1-ethyl-5-methylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole (PubChem CID 22934879) has the molecular formula C13H17ClF3N3OS2 and a molecular weight of 387.88 g/mol. Its IUPAC name is 5-(chloromethyl)-3-[[1-ethyl-5-methylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-[[1-ethyl-5-methylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole
PubChem CID22934879
Molecular FormulaC13H17ClF3N3OS2
Molecular Weight387.88 g/mol
Exact Mass387.05
IUPAC Name5-(chloromethyl)-3-[[1-ethyl-5-methylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole
SMILESCCn1nc(C(F)(F)F)c(CSC2=NOC(C)(CCl)C2)c1SC
InChIInChI=1S/C13H17ClF3N3OS2/c1-4-20-11(22-3)8(10(18-20)13(15,16)17)6-23-9-5-12(2,7-14)21-19-9/h4-7H2,1-3H3
InChIKeyKIFLEYNSDWCQQV-UHFFFAOYSA-N
XLogP4.61
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.88
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole?
The IUPAC name of 5-(chloromethyl)-3-[[1-ethyl-5-methylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole (CID 22934879) is 5-(chloromethyl)-3-[[1-ethyl-5-methylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole.
What is the SMILES notation for 5-(chloromethyl)-3-[[1-ethyl-5-methylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole?
The canonical SMILES for 5-(chloromethyl)-3-[[1-ethyl-5-methylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole is CCn1nc(C(F)(F)F)c(CSC2=NOC(C)(CCl)C2)c1SC.
What is the InChIKey of 5-(chloromethyl)-3-[[1-ethyl-5-methylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole?
The InChIKey is KIFLEYNSDWCQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N3OS2/c1-4-20-11(22-3)8(10(18-20)13(15,16)17)6-23-9-5-12(2,7-14)21-19-9/h4-7H2,1-3H3.
What are the key properties of 5-(chloromethyl)-3-[[1-ethyl-5-methylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole?
5-(chloromethyl)-3-[[1-ethyl-5-methylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole has a molecular weight of 387.88 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-[[1-ethyl-5-methylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole is sourced from PubChem (CID 22934879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).