(2,2,2-trifluoroacetyl) 3-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]propanoate

C11H11F3N3O4+ — CID 146572163

IUPAC(2,2,2-trifluoroacetyl) 3-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]propanoate
SMILESCNC(=O)c1cc[n+](CCC(=O)OC(=O)C(F)(F)F)nc1
InChIInChI=1S/C11H10F3N3O4/c1-15-9(19)7-2-4-17(16-6-7)5-3-8(18)21-10(20)11(12,13)14/h2,4,6H,3,5H2,1H3/p+1
InChIKeyUDERICNWYDBFFS-UHFFFAOYSA-O
MW306.22 g/mol
LogP-0.25
Rot. Bonds4

About (2,2,2-trifluoroacetyl) 3-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]propanoate

(2,2,2-trifluoroacetyl) 3-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]propanoate (PubChem CID 146572163) has the molecular formula C11H11F3N3O4+ and a molecular weight of 306.22 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]propanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]propanoate
PubChem CID146572163
Molecular FormulaC11H11F3N3O4+
Molecular Weight306.22 g/mol
Exact Mass306.07
IUPAC Name(2,2,2-trifluoroacetyl) 3-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]propanoate
SMILESCNC(=O)c1cc[n+](CCC(=O)OC(=O)C(F)(F)F)nc1
InChIInChI=1S/C11H10F3N3O4/c1-15-9(19)7-2-4-17(16-6-7)5-3-8(18)21-10(20)11(12,13)14/h2,4,6H,3,5H2,1H3/p+1
InChIKeyUDERICNWYDBFFS-UHFFFAOYSA-O
XLogP-0.25
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.22
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]propanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]propanoate (CID 146572163) is (2,2,2-trifluoroacetyl) 3-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]propanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]propanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]propanoate is CNC(=O)c1cc[n+](CCC(=O)OC(=O)C(F)(F)F)nc1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]propanoate?
The InChIKey is UDERICNWYDBFFS-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H10F3N3O4/c1-15-9(19)7-2-4-17(16-6-7)5-3-8(18)21-10(20)11(12,13)14/h2,4,6H,3,5H2,1H3/p+1.
What are the key properties of (2,2,2-trifluoroacetyl) 3-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]propanoate?
(2,2,2-trifluoroacetyl) 3-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]propanoate has a molecular weight of 306.22 g/mol, XLogP of -0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]propanoate is sourced from PubChem (CID 146572163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).