3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid

C14H15F3N3O5+ — CID 158158271

IUPAC3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc(-c2cc[n+](CCC(=O)O)nc2)oc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C12H13N3O3.C2HF3O2/c1-8-9(2)18-12(14-8)10-3-5-15(13-7-10)6-4-11(16)17;3-2(4,5)1(6)7/h3,5,7H,4,6H2,1-2H3;(H,6,7)/p+1
InChIKeyXWXNEPVOXRWMBL-UHFFFAOYSA-O
MW362.28 g/mol
LogP1.75
Rot. Bonds4

About 3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid

3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 158158271) has the molecular formula C14H15F3N3O5+ and a molecular weight of 362.28 g/mol. Its IUPAC name is 3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID158158271
Molecular FormulaC14H15F3N3O5+
Molecular Weight362.28 g/mol
Exact Mass362.10
IUPAC Name3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc(-c2cc[n+](CCC(=O)O)nc2)oc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C12H13N3O3.C2HF3O2/c1-8-9(2)18-12(14-8)10-3-5-15(13-7-10)6-4-11(16)17;3-2(4,5)1(6)7/h3,5,7H,4,6H2,1-2H3;(H,6,7)/p+1
InChIKeyXWXNEPVOXRWMBL-UHFFFAOYSA-O
XLogP1.75
TPSA117.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4,5-dimethyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 158158271) is 3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid is Cc1nc(-c2cc[n+](CCC(=O)O)nc2)oc1C.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is XWXNEPVOXRWMBL-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13N3O3.C2HF3O2/c1-8-9(2)18-12(14-8)10-3-5-15(13-7-10)6-4-11(16)17;3-2(4,5)1(6)7/h3,5,7H,4,6H2,1-2H3;(H,6,7)/p+1.
What are the key properties of 3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 362.28 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158158271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).