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

C15H13F6N3O2S — CID 90876690

IUPAC4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[1-(trifluoromethylsulfanyl)prop-1-enoxy]pyridine
SMILESCC=C(Oc1cc(C)cc(Oc2cc(C(F)(F)F)nn2C)n1)SC(F)(F)F
InChIInChI=1S/C15H13F6N3O2S/c1-4-13(27-15(19,20)21)26-11-6-8(2)5-10(22-11)25-12-7-9(14(16,17)18)23-24(12)3/h4-7H,1-3H3
InChIKeyZZTMOWQLCXWFSP-UHFFFAOYSA-N
MW413.34 g/mol
LogP5.43
Rot. Bonds5

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

4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[1-(trifluoromethylsulfanyl)prop-1-enoxy]pyridine (PubChem CID 90876690) has the molecular formula C15H13F6N3O2S and a molecular weight of 413.34 g/mol. Its IUPAC name is 4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[1-(trifluoromethylsulfanyl)prop-1-enoxy]pyridine.

Molecular Properties

Compound Name4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[1-(trifluoromethylsulfanyl)prop-1-enoxy]pyridine
PubChem CID90876690
Molecular FormulaC15H13F6N3O2S
Molecular Weight413.34 g/mol
Exact Mass413.06
IUPAC Name4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[1-(trifluoromethylsulfanyl)prop-1-enoxy]pyridine
SMILESCC=C(Oc1cc(C)cc(Oc2cc(C(F)(F)F)nn2C)n1)SC(F)(F)F
InChIInChI=1S/C15H13F6N3O2S/c1-4-13(27-15(19,20)21)26-11-6-8(2)5-10(22-11)25-12-7-9(14(16,17)18)23-24(12)3/h4-7H,1-3H3
InChIKeyZZTMOWQLCXWFSP-UHFFFAOYSA-N
XLogP5.43
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.34
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[1-(trifluoromethylsulfanyl)prop-1-enoxy]pyridine?
The IUPAC name of 4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[1-(trifluoromethylsulfanyl)prop-1-enoxy]pyridine (CID 90876690) is 4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[1-(trifluoromethylsulfanyl)prop-1-enoxy]pyridine.
What is the SMILES notation for 4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[1-(trifluoromethylsulfanyl)prop-1-enoxy]pyridine?
The canonical SMILES for 4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[1-(trifluoromethylsulfanyl)prop-1-enoxy]pyridine is CC=C(Oc1cc(C)cc(Oc2cc(C(F)(F)F)nn2C)n1)SC(F)(F)F.
What is the InChIKey of 4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[1-(trifluoromethylsulfanyl)prop-1-enoxy]pyridine?
The InChIKey is ZZTMOWQLCXWFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F6N3O2S/c1-4-13(27-15(19,20)21)26-11-6-8(2)5-10(22-11)25-12-7-9(14(16,17)18)23-24(12)3/h4-7H,1-3H3.
What are the key properties of 4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[1-(trifluoromethylsulfanyl)prop-1-enoxy]pyridine?
4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[1-(trifluoromethylsulfanyl)prop-1-enoxy]pyridine has a molecular weight of 413.34 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[1-(trifluoromethylsulfanyl)prop-1-enoxy]pyridine is sourced from PubChem (CID 90876690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).