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

C14H18Cl2F3N3OS — CID 22934877

IUPAC3-[[1-tert-butyl-5-chloro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole
SMILESCC1(CCl)CC(SCc2c(C(F)(F)F)nn(C(C)(C)C)c2Cl)=NO1
InChIInChI=1S/C14H18Cl2F3N3OS/c1-12(2,3)22-11(16)8(10(20-22)14(17,18)19)6-24-9-5-13(4,7-15)23-21-9/h5-7H2,1-4H3
InChIKeyHWJZPVJOVHXEHL-UHFFFAOYSA-N
MW404.29 g/mol
LogP5.27
Rot. Bonds3

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

3-[[1-tert-butyl-5-chloro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole (PubChem CID 22934877) has the molecular formula C14H18Cl2F3N3OS and a molecular weight of 404.29 g/mol. Its IUPAC name is 3-[[1-tert-butyl-5-chloro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[[1-tert-butyl-5-chloro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole
PubChem CID22934877
Molecular FormulaC14H18Cl2F3N3OS
Molecular Weight404.29 g/mol
Exact Mass403.05
IUPAC Name3-[[1-tert-butyl-5-chloro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole
SMILESCC1(CCl)CC(SCc2c(C(F)(F)F)nn(C(C)(C)C)c2Cl)=NO1
InChIInChI=1S/C14H18Cl2F3N3OS/c1-12(2,3)22-11(16)8(10(20-22)14(17,18)19)6-24-9-5-13(4,7-15)23-21-9/h5-7H2,1-4H3
InChIKeyHWJZPVJOVHXEHL-UHFFFAOYSA-N
XLogP5.27
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.29
LogP ≤ 55.27
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 3-[[1-tert-butyl-5-chloro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole?
The IUPAC name of 3-[[1-tert-butyl-5-chloro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole (CID 22934877) is 3-[[1-tert-butyl-5-chloro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[[1-tert-butyl-5-chloro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole?
The canonical SMILES for 3-[[1-tert-butyl-5-chloro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole is CC1(CCl)CC(SCc2c(C(F)(F)F)nn(C(C)(C)C)c2Cl)=NO1.
What is the InChIKey of 3-[[1-tert-butyl-5-chloro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole?
The InChIKey is HWJZPVJOVHXEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2F3N3OS/c1-12(2,3)22-11(16)8(10(20-22)14(17,18)19)6-24-9-5-13(4,7-15)23-21-9/h5-7H2,1-4H3.
What are the key properties of 3-[[1-tert-butyl-5-chloro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole?
3-[[1-tert-butyl-5-chloro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole has a molecular weight of 404.29 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-tert-butyl-5-chloro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole is sourced from PubChem (CID 22934877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).