3-[3-(4-methylbenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate

C20H19F3N4O6 — CID 24982223

IUPAC3-[3-(4-methylbenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate
SMILESCc1ccc(C(=O)c2c3ccc([N+](=O)[O-])cc3[n+]([O-])n2CCC[NH3+])cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C18H18N4O4.C2HF3O2/c1-12-3-5-13(6-4-12)18(23)17-15-8-7-14(22(25)26)11-16(15)21(24)20(17)10-2-9-19;3-2(4,5)1(6)7/h3-8,11H,2,9-10,19H2,1H3;(H,6,7)
InChIKeyWZBNRSBGBXWVGT-UHFFFAOYSA-N
MW468.39 g/mol
LogP0.65
Rot. Bonds6

About 3-[3-(4-methylbenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate

3-[3-(4-methylbenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate (PubChem CID 24982223) has the molecular formula C20H19F3N4O6 and a molecular weight of 468.39 g/mol. Its IUPAC name is 3-[3-(4-methylbenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[3-(4-methylbenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate
PubChem CID24982223
Molecular FormulaC20H19F3N4O6
Molecular Weight468.39 g/mol
Exact Mass468.13
IUPAC Name3-[3-(4-methylbenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate
SMILESCc1ccc(C(=O)c2c3ccc([N+](=O)[O-])cc3[n+]([O-])n2CCC[NH3+])cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C18H18N4O4.C2HF3O2/c1-12-3-5-13(6-4-12)18(23)17-15-8-7-14(22(25)26)11-16(15)21(24)20(17)10-2-9-19;3-2(4,5)1(6)7/h3-8,11H,2,9-10,19H2,1H3;(H,6,7)
InChIKeyWZBNRSBGBXWVGT-UHFFFAOYSA-N
XLogP0.65
TPSA159.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.39
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-methylbenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 3-[3-(4-methylbenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate (CID 24982223) is 3-[3-(4-methylbenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[3-(4-methylbenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[3-(4-methylbenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate is Cc1ccc(C(=O)c2c3ccc([N+](=O)[O-])cc3[n+]([O-])n2CCC[NH3+])cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-[3-(4-methylbenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate?
The InChIKey is WZBNRSBGBXWVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4.C2HF3O2/c1-12-3-5-13(6-4-12)18(23)17-15-8-7-14(22(25)26)11-16(15)21(24)20(17)10-2-9-19;3-2(4,5)1(6)7/h3-8,11H,2,9-10,19H2,1H3;(H,6,7).
What are the key properties of 3-[3-(4-methylbenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate?
3-[3-(4-methylbenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate has a molecular weight of 468.39 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylbenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 24982223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).