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

C12H10F3N3O5 — CID 162334019

IUPAC3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
SMILESO=C(O)CC[n+]1ccc(-c2ncco2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H9N3O3.C2HF3O2/c14-9(15)2-5-13-4-1-8(7-12-13)10-11-3-6-16-10;3-2(4,5)1(6)7/h1,3-4,6-7H,2,5H2;(H,6,7)
InChIKeyZFSRNKWCGNAXOP-UHFFFAOYSA-N
MW333.22 g/mol
LogP-0.20
Rot. Bonds4

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

3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate (PubChem CID 162334019) has the molecular formula C12H10F3N3O5 and a molecular weight of 333.22 g/mol. Its IUPAC name is 3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
PubChem CID162334019
Molecular FormulaC12H10F3N3O5
Molecular Weight333.22 g/mol
Exact Mass333.06
IUPAC Name3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
SMILESO=C(O)CC[n+]1ccc(-c2ncco2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H9N3O3.C2HF3O2/c14-9(15)2-5-13-4-1-8(7-12-13)10-11-3-6-16-10;3-2(4,5)1(6)7/h1,3-4,6-7H,2,5H2;(H,6,7)
InChIKeyZFSRNKWCGNAXOP-UHFFFAOYSA-N
XLogP-0.20
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 5-0.20
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-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate (CID 162334019) is 3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate is O=C(O)CC[n+]1ccc(-c2ncco2)cn1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
The InChIKey is ZFSRNKWCGNAXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3.C2HF3O2/c14-9(15)2-5-13-4-1-8(7-12-13)10-11-3-6-16-10;3-2(4,5)1(6)7/h1,3-4,6-7H,2,5H2;(H,6,7).
What are the key properties of 3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate has a molecular weight of 333.22 g/mol, XLogP of -0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 162334019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).