5-methoxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-oxidopyridazin-1-ium

C10H9F3N4O3 — CID 57087206

IUPAC5-methoxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-oxidopyridazin-1-ium
SMILESCOc1cc(Oc2cc(C(F)(F)F)nn2C)n[n+]([O-])c1
InChIInChI=1S/C10H9F3N4O3/c1-16-9(4-7(14-16)10(11,12)13)20-8-3-6(19-2)5-17(18)15-8/h3-5H,1-2H3
InChIKeyYDWRSZNZKQOTEC-UHFFFAOYSA-N
MW290.20 g/mol
LogP1.27
Rot. Bonds3

About 5-methoxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-oxidopyridazin-1-ium

5-methoxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-oxidopyridazin-1-ium (PubChem CID 57087206) has the molecular formula C10H9F3N4O3 and a molecular weight of 290.20 g/mol. Its IUPAC name is 5-methoxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-oxidopyridazin-1-ium.

Molecular Properties

Compound Name5-methoxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-oxidopyridazin-1-ium
PubChem CID57087206
Molecular FormulaC10H9F3N4O3
Molecular Weight290.20 g/mol
Exact Mass290.06
IUPAC Name5-methoxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-oxidopyridazin-1-ium
SMILESCOc1cc(Oc2cc(C(F)(F)F)nn2C)n[n+]([O-])c1
InChIInChI=1S/C10H9F3N4O3/c1-16-9(4-7(14-16)10(11,12)13)20-8-3-6(19-2)5-17(18)15-8/h3-5H,1-2H3
InChIKeyYDWRSZNZKQOTEC-UHFFFAOYSA-N
XLogP1.27
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-oxidopyridazin-1-ium?
The IUPAC name of 5-methoxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-oxidopyridazin-1-ium (CID 57087206) is 5-methoxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-oxidopyridazin-1-ium.
What is the SMILES notation for 5-methoxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-oxidopyridazin-1-ium?
The canonical SMILES for 5-methoxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-oxidopyridazin-1-ium is COc1cc(Oc2cc(C(F)(F)F)nn2C)n[n+]([O-])c1.
What is the InChIKey of 5-methoxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-oxidopyridazin-1-ium?
The InChIKey is YDWRSZNZKQOTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O3/c1-16-9(4-7(14-16)10(11,12)13)20-8-3-6(19-2)5-17(18)15-8/h3-5H,1-2H3.
What are the key properties of 5-methoxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-oxidopyridazin-1-ium?
5-methoxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-oxidopyridazin-1-ium has a molecular weight of 290.20 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-oxidopyridazin-1-ium is sourced from PubChem (CID 57087206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).