4-methoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[1-(trifluoromethylsulfanyl)propoxy]pyridine

C15H15F6N3O3S — CID 90766174

IUPAC4-methoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[1-(trifluoromethylsulfanyl)propoxy]pyridine
SMILESCCC(Oc1cc(OC)cc(Oc2cc(C(F)(F)F)nn2C)n1)SC(F)(F)F
InChIInChI=1S/C15H15F6N3O3S/c1-4-13(28-15(19,20)21)27-11-6-8(25-3)5-10(22-11)26-12-7-9(14(16,17)18)23-24(12)2/h5-7,13H,4H2,1-3H3
InChIKeyKJTZIPJSBLBYAX-UHFFFAOYSA-N
MW431.36 g/mol
LogP5.00
Rot. Bonds7

About 4-methoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[1-(trifluoromethylsulfanyl)propoxy]pyridine

4-methoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[1-(trifluoromethylsulfanyl)propoxy]pyridine (PubChem CID 90766174) has the molecular formula C15H15F6N3O3S and a molecular weight of 431.36 g/mol. Its IUPAC name is 4-methoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[1-(trifluoromethylsulfanyl)propoxy]pyridine.

Molecular Properties

Compound Name4-methoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[1-(trifluoromethylsulfanyl)propoxy]pyridine
PubChem CID90766174
Molecular FormulaC15H15F6N3O3S
Molecular Weight431.36 g/mol
Exact Mass431.07
IUPAC Name4-methoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[1-(trifluoromethylsulfanyl)propoxy]pyridine
SMILESCCC(Oc1cc(OC)cc(Oc2cc(C(F)(F)F)nn2C)n1)SC(F)(F)F
InChIInChI=1S/C15H15F6N3O3S/c1-4-13(28-15(19,20)21)27-11-6-8(25-3)5-10(22-11)26-12-7-9(14(16,17)18)23-24(12)2/h5-7,13H,4H2,1-3H3
InChIKeyKJTZIPJSBLBYAX-UHFFFAOYSA-N
XLogP5.00
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.36
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[1-(trifluoromethylsulfanyl)propoxy]pyridine?
The IUPAC name of 4-methoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[1-(trifluoromethylsulfanyl)propoxy]pyridine (CID 90766174) is 4-methoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[1-(trifluoromethylsulfanyl)propoxy]pyridine.
What is the SMILES notation for 4-methoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[1-(trifluoromethylsulfanyl)propoxy]pyridine?
The canonical SMILES for 4-methoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[1-(trifluoromethylsulfanyl)propoxy]pyridine is CCC(Oc1cc(OC)cc(Oc2cc(C(F)(F)F)nn2C)n1)SC(F)(F)F.
What is the InChIKey of 4-methoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[1-(trifluoromethylsulfanyl)propoxy]pyridine?
The InChIKey is KJTZIPJSBLBYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F6N3O3S/c1-4-13(28-15(19,20)21)27-11-6-8(25-3)5-10(22-11)26-12-7-9(14(16,17)18)23-24(12)2/h5-7,13H,4H2,1-3H3.
What are the key properties of 4-methoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[1-(trifluoromethylsulfanyl)propoxy]pyridine?
4-methoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[1-(trifluoromethylsulfanyl)propoxy]pyridine has a molecular weight of 431.36 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[1-(trifluoromethylsulfanyl)propoxy]pyridine is sourced from PubChem (CID 90766174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).