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

C11H9F3N3O3+ — CID 139555483

IUPAC3-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid
SMILESO=C(O)CC[n+]1ccc(-c2nc(C(F)(F)F)co2)cn1
InChIInChI=1S/C11H8F3N3O3/c12-11(13,14)8-6-20-10(16-8)7-1-3-17(15-5-7)4-2-9(18)19/h1,3,5-6H,2,4H2/p+1
InChIKeyRWUUTGRQWQVCOI-UHFFFAOYSA-O
MW288.20 g/mol
LogP1.52
Rot. Bonds4

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

3-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid (PubChem CID 139555483) has the molecular formula C11H9F3N3O3+ and a molecular weight of 288.20 g/mol. Its IUPAC name is 3-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid
PubChem CID139555483
Molecular FormulaC11H9F3N3O3+
Molecular Weight288.20 g/mol
Exact Mass288.06
IUPAC Name3-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid
SMILESO=C(O)CC[n+]1ccc(-c2nc(C(F)(F)F)co2)cn1
InChIInChI=1S/C11H8F3N3O3/c12-11(13,14)8-6-20-10(16-8)7-1-3-17(15-5-7)4-2-9(18)19/h1,3,5-6H,2,4H2/p+1
InChIKeyRWUUTGRQWQVCOI-UHFFFAOYSA-O
XLogP1.52
TPSA80.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(trifluoromethyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid?
The IUPAC name of 3-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid (CID 139555483) is 3-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid is O=C(O)CC[n+]1ccc(-c2nc(C(F)(F)F)co2)cn1.
What is the InChIKey of 3-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid?
The InChIKey is RWUUTGRQWQVCOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H8F3N3O3/c12-11(13,14)8-6-20-10(16-8)7-1-3-17(15-5-7)4-2-9(18)19/h1,3,5-6H,2,4H2/p+1.
What are the key properties of 3-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid?
3-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid has a molecular weight of 288.20 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 139555483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).