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

C13H12F3N3O5 — CID 157461291

IUPAC3-[4-(4-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
SMILESCc1coc(-c2cc[n+](CCC(=O)O)nc2)n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H11N3O3.C2HF3O2/c1-8-7-17-11(13-8)9-2-4-14(12-6-9)5-3-10(15)16;3-2(4,5)1(6)7/h2,4,6-7H,3,5H2,1H3;(H,6,7)
InChIKeyVQKCHJCWWZWQDI-UHFFFAOYSA-N
MW347.25 g/mol
LogP0.11
Rot. Bonds4

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

3-[4-(4-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate (PubChem CID 157461291) has the molecular formula C13H12F3N3O5 and a molecular weight of 347.25 g/mol. Its IUPAC name is 3-[4-(4-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[4-(4-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
PubChem CID157461291
Molecular FormulaC13H12F3N3O5
Molecular Weight347.25 g/mol
Exact Mass347.07
IUPAC Name3-[4-(4-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
SMILESCc1coc(-c2cc[n+](CCC(=O)O)nc2)n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H11N3O3.C2HF3O2/c1-8-7-17-11(13-8)9-2-4-14(12-6-9)5-3-10(15)16;3-2(4,5)1(6)7/h2,4,6-7H,3,5H2,1H3;(H,6,7)
InChIKeyVQKCHJCWWZWQDI-UHFFFAOYSA-N
XLogP0.11
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 3-[4-(4-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate (CID 157461291) is 3-[4-(4-methyl-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-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[4-(4-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate is Cc1coc(-c2cc[n+](CCC(=O)O)nc2)n1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-[4-(4-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
The InChIKey is VQKCHJCWWZWQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3.C2HF3O2/c1-8-7-17-11(13-8)9-2-4-14(12-6-9)5-3-10(15)16;3-2(4,5)1(6)7/h2,4,6-7H,3,5H2,1H3;(H,6,7).
What are the key properties of 3-[4-(4-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
3-[4-(4-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate has a molecular weight of 347.25 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 157461291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).