3-[4-(2-methyl-5-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate

C15H16F3N4O5+ — CID 154674568

IUPAC3-[4-(2-methyl-5-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate
SMILESCOC(=O)C(F)(F)F.Cn1cc(-c2cc[n+](CCC(=O)O)nc2)c(=O)cn1
InChIInChI=1S/C12H12N4O3.C3H3F3O2/c1-15-8-10(11(17)7-13-15)9-2-4-16(14-6-9)5-3-12(18)19;1-8-2(7)3(4,5)6/h2,4,6-8H,3,5H2,1H3;1H3/p+1
InChIKeyGWLBPTBVSJEULW-UHFFFAOYSA-O
MW389.31 g/mol
LogP0.33
Rot. Bonds4

About 3-[4-(2-methyl-5-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate

3-[4-(2-methyl-5-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate (PubChem CID 154674568) has the molecular formula C15H16F3N4O5+ and a molecular weight of 389.31 g/mol. Its IUPAC name is 3-[4-(2-methyl-5-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[4-(2-methyl-5-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate
PubChem CID154674568
Molecular FormulaC15H16F3N4O5+
Molecular Weight389.31 g/mol
Exact Mass389.11
IUPAC Name3-[4-(2-methyl-5-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate
SMILESCOC(=O)C(F)(F)F.Cn1cc(-c2cc[n+](CCC(=O)O)nc2)c(=O)cn1
InChIInChI=1S/C12H12N4O3.C3H3F3O2/c1-15-8-10(11(17)7-13-15)9-2-4-16(14-6-9)5-3-12(18)19;1-8-2(7)3(4,5)6/h2,4,6-8H,3,5H2,1H3;1H3/p+1
InChIKeyGWLBPTBVSJEULW-UHFFFAOYSA-O
XLogP0.33
TPSA115.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.31
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methyl-5-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate?
The IUPAC name of 3-[4-(2-methyl-5-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate (CID 154674568) is 3-[4-(2-methyl-5-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[4-(2-methyl-5-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate?
The canonical SMILES for 3-[4-(2-methyl-5-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate is COC(=O)C(F)(F)F.Cn1cc(-c2cc[n+](CCC(=O)O)nc2)c(=O)cn1.
What is the InChIKey of 3-[4-(2-methyl-5-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate?
The InChIKey is GWLBPTBVSJEULW-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H12N4O3.C3H3F3O2/c1-15-8-10(11(17)7-13-15)9-2-4-16(14-6-9)5-3-12(18)19;1-8-2(7)3(4,5)6/h2,4,6-8H,3,5H2,1H3;1H3/p+1.
What are the key properties of 3-[4-(2-methyl-5-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate?
3-[4-(2-methyl-5-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate has a molecular weight of 389.31 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methyl-5-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 154674568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).