3-[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate

C20H20F3N3O5 — CID 24979715

IUPAC3-[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate
SMILESCOc1ccc(C(=O)c2c3ccccc3[n+]([O-])n2CCC[NH3+])cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C18H19N3O3.C2HF3O2/c1-24-14-9-7-13(8-10-14)18(22)17-15-5-2-3-6-16(15)21(23)20(17)12-4-11-19;3-2(4,5)1(6)7/h2-3,5-10H,4,11-12,19H2,1H3;(H,6,7)
InChIKeyIJPMJETZMRMCPH-UHFFFAOYSA-N
MW439.39 g/mol
LogP0.44
Rot. Bonds6

About 3-[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate

3-[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate (PubChem CID 24979715) has the molecular formula C20H20F3N3O5 and a molecular weight of 439.39 g/mol. Its IUPAC name is 3-[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate
PubChem CID24979715
Molecular FormulaC20H20F3N3O5
Molecular Weight439.39 g/mol
Exact Mass439.14
IUPAC Name3-[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate
SMILESCOc1ccc(C(=O)c2c3ccccc3[n+]([O-])n2CCC[NH3+])cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C18H19N3O3.C2HF3O2/c1-24-14-9-7-13(8-10-14)18(22)17-15-5-2-3-6-16(15)21(23)20(17)12-4-11-19;3-2(4,5)1(6)7/h2-3,5-10H,4,11-12,19H2,1H3;(H,6,7)
InChIKeyIJPMJETZMRMCPH-UHFFFAOYSA-N
XLogP0.44
TPSA125.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 3-[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate (CID 24979715) is 3-[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate is COc1ccc(C(=O)c2c3ccccc3[n+]([O-])n2CCC[NH3+])cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate?
The InChIKey is IJPMJETZMRMCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3.C2HF3O2/c1-24-14-9-7-13(8-10-14)18(22)17-15-5-2-3-6-16(15)21(23)20(17)12-4-11-19;3-2(4,5)1(6)7/h2-3,5-10H,4,11-12,19H2,1H3;(H,6,7).
What are the key properties of 3-[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate?
3-[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate has a molecular weight of 439.39 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 24979715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).