(2,2,2-trifluoroacetyl) 3-[4-(5-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoate

C13H11F3N3O4+ — CID 139533984

IUPAC(2,2,2-trifluoroacetyl) 3-[4-(5-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoate
SMILESCc1cnc(-c2cc[n+](CCC(=O)OC(=O)C(F)(F)F)nc2)o1
InChIInChI=1S/C13H11F3N3O4/c1-8-6-17-11(22-8)9-2-4-19(18-7-9)5-3-10(20)23-12(21)13(14,15)16/h2,4,6-7H,3,5H2,1H3/q+1
InChIKeyKRCMAPXQFSPENK-UHFFFAOYSA-N
MW330.24 g/mol
LogP1.35
Rot. Bonds4

About (2,2,2-trifluoroacetyl) 3-[4-(5-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoate

(2,2,2-trifluoroacetyl) 3-[4-(5-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoate (PubChem CID 139533984) has the molecular formula C13H11F3N3O4+ and a molecular weight of 330.24 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[4-(5-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-[4-(5-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoate
PubChem CID139533984
Molecular FormulaC13H11F3N3O4+
Molecular Weight330.24 g/mol
Exact Mass330.07
IUPAC Name(2,2,2-trifluoroacetyl) 3-[4-(5-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoate
SMILESCc1cnc(-c2cc[n+](CCC(=O)OC(=O)C(F)(F)F)nc2)o1
InChIInChI=1S/C13H11F3N3O4/c1-8-6-17-11(22-8)9-2-4-19(18-7-9)5-3-10(20)23-12(21)13(14,15)16/h2,4,6-7H,3,5H2,1H3/q+1
InChIKeyKRCMAPXQFSPENK-UHFFFAOYSA-N
XLogP1.35
TPSA86.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(5-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-[4-(5-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoate (CID 139533984) is (2,2,2-trifluoroacetyl) 3-[4-(5-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[4-(5-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[4-(5-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoate is Cc1cnc(-c2cc[n+](CCC(=O)OC(=O)C(F)(F)F)nc2)o1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[4-(5-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoate?
The InChIKey is KRCMAPXQFSPENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N3O4/c1-8-6-17-11(22-8)9-2-4-19(18-7-9)5-3-10(20)23-12(21)13(14,15)16/h2,4,6-7H,3,5H2,1H3/q+1.
What are the key properties of (2,2,2-trifluoroacetyl) 3-[4-(5-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoate?
(2,2,2-trifluoroacetyl) 3-[4-(5-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoate has a molecular weight of 330.24 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-[4-(5-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoate is sourced from PubChem (CID 139533984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).