3-[4-(4-ethoxycarbonyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate

C15H14F3N3O7 — CID 161120819

IUPAC3-[4-(4-ethoxycarbonyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
SMILESCCOC(=O)c1coc(-c2cc[n+](CCC(=O)O)nc2)n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H13N3O5.C2HF3O2/c1-2-20-13(19)10-8-21-12(15-10)9-3-5-16(14-7-9)6-4-11(17)18;3-2(4,5)1(6)7/h3,5,7-8H,2,4,6H2,1H3;(H,6,7)
InChIKeyAZLKBFAHVKPATO-UHFFFAOYSA-N
MW405.29 g/mol
LogP-0.03
Rot. Bonds6

About 3-[4-(4-ethoxycarbonyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate

3-[4-(4-ethoxycarbonyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate (PubChem CID 161120819) has the molecular formula C15H14F3N3O7 and a molecular weight of 405.29 g/mol. Its IUPAC name is 3-[4-(4-ethoxycarbonyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[4-(4-ethoxycarbonyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
PubChem CID161120819
Molecular FormulaC15H14F3N3O7
Molecular Weight405.29 g/mol
Exact Mass405.08
IUPAC Name3-[4-(4-ethoxycarbonyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
SMILESCCOC(=O)c1coc(-c2cc[n+](CCC(=O)O)nc2)n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H13N3O5.C2HF3O2/c1-2-20-13(19)10-8-21-12(15-10)9-3-5-16(14-7-9)6-4-11(17)18;3-2(4,5)1(6)7/h3,5,7-8H,2,4,6H2,1H3;(H,6,7)
InChIKeyAZLKBFAHVKPATO-UHFFFAOYSA-N
XLogP-0.03
TPSA146.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-ethoxycarbonyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 3-[4-(4-ethoxycarbonyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate (CID 161120819) is 3-[4-(4-ethoxycarbonyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[4-(4-ethoxycarbonyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[4-(4-ethoxycarbonyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate is CCOC(=O)c1coc(-c2cc[n+](CCC(=O)O)nc2)n1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-[4-(4-ethoxycarbonyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
The InChIKey is AZLKBFAHVKPATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5.C2HF3O2/c1-2-20-13(19)10-8-21-12(15-10)9-3-5-16(14-7-9)6-4-11(17)18;3-2(4,5)1(6)7/h3,5,7-8H,2,4,6H2,1H3;(H,6,7).
What are the key properties of 3-[4-(4-ethoxycarbonyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
3-[4-(4-ethoxycarbonyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate has a molecular weight of 405.29 g/mol, XLogP of -0.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethoxycarbonyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 161120819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).