ethyl acetate;1-(4-fluorophenyl)-6-oxido-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridin-6-ium-4-carboxamide;1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridine-4-carboxamide

C46H36F8N8O5 — CID 158799194

IUPACethyl acetate;1-(4-fluorophenyl)-6-oxido-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridin-6-ium-4-carboxamide;1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridine-4-carboxamide
SMILESCCOC(C)=O.O=C(NCc1cccc(C(F)(F)F)c1)c1c[n+]([O-])cc2c1cnn2-c1ccc(F)cc1.O=C(NCc1cccc(C(F)(F)F)c1)c1cncc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C21H14F4N4O2.C21H14F4N4O.C4H8O2/c22-15-4-6-16(7-5-15)29-19-12-28(31)11-18(17(19)10-27-29)20(30)26-9-13-2-1-3-14(8-13)21(23,24)25;22-15-4-6-16(7-5-15)29-19-12-26-10-18(17(19)11-28-29)20(30)27-9-13-2-1-3-14(8-13)21(23,24)25;1-3-6-4(2)5/h1-8,10-12H,9H2,(H,26,30);1-8,10-12H,9H2,(H,27,30);3H2,1-2H3
InChIKeyITGKQNNCEJUWBF-UHFFFAOYSA-N
MW932.83 g/mol
LogP8.82
Rot. Bonds9

About ethyl acetate;1-(4-fluorophenyl)-6-oxido-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridin-6-ium-4-carboxamide;1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridine-4-carboxamide

ethyl acetate;1-(4-fluorophenyl)-6-oxido-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridin-6-ium-4-carboxamide;1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridine-4-carboxamide (PubChem CID 158799194) has the molecular formula C46H36F8N8O5 and a molecular weight of 932.83 g/mol. Its IUPAC name is ethyl acetate;1-(4-fluorophenyl)-6-oxido-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridin-6-ium-4-carboxamide;1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridine-4-carboxamide.

Molecular Properties

Compound Nameethyl acetate;1-(4-fluorophenyl)-6-oxido-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridin-6-ium-4-carboxamide;1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridine-4-carboxamide
PubChem CID158799194
Molecular FormulaC46H36F8N8O5
Molecular Weight932.83 g/mol
Exact Mass932.27
IUPAC Nameethyl acetate;1-(4-fluorophenyl)-6-oxido-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridin-6-ium-4-carboxamide;1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridine-4-carboxamide
SMILESCCOC(C)=O.O=C(NCc1cccc(C(F)(F)F)c1)c1c[n+]([O-])cc2c1cnn2-c1ccc(F)cc1.O=C(NCc1cccc(C(F)(F)F)c1)c1cncc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C21H14F4N4O2.C21H14F4N4O.C4H8O2/c22-15-4-6-16(7-5-15)29-19-12-28(31)11-18(17(19)10-27-29)20(30)26-9-13-2-1-3-14(8-13)21(23,24)25;22-15-4-6-16(7-5-15)29-19-12-26-10-18(17(19)11-28-29)20(30)27-9-13-2-1-3-14(8-13)21(23,24)25;1-3-6-4(2)5/h1-8,10-12H,9H2,(H,26,30);1-8,10-12H,9H2,(H,27,30);3H2,1-2H3
InChIKeyITGKQNNCEJUWBF-UHFFFAOYSA-N
XLogP8.82
TPSA159.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.83
LogP ≤ 58.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl acetate;1-(4-fluorophenyl)-6-oxido-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridin-6-ium-4-carboxamide;1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl acetate;1-(4-fluorophenyl)-6-oxido-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridin-6-ium-4-carboxamide;1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridine-4-carboxamide?
The IUPAC name of ethyl acetate;1-(4-fluorophenyl)-6-oxido-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridin-6-ium-4-carboxamide;1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridine-4-carboxamide (CID 158799194) is ethyl acetate;1-(4-fluorophenyl)-6-oxido-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridin-6-ium-4-carboxamide;1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridine-4-carboxamide.
What is the SMILES notation for ethyl acetate;1-(4-fluorophenyl)-6-oxido-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridin-6-ium-4-carboxamide;1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridine-4-carboxamide?
The canonical SMILES for ethyl acetate;1-(4-fluorophenyl)-6-oxido-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridin-6-ium-4-carboxamide;1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridine-4-carboxamide is CCOC(C)=O.O=C(NCc1cccc(C(F)(F)F)c1)c1c[n+]([O-])cc2c1cnn2-c1ccc(F)cc1.O=C(NCc1cccc(C(F)(F)F)c1)c1cncc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of ethyl acetate;1-(4-fluorophenyl)-6-oxido-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridin-6-ium-4-carboxamide;1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridine-4-carboxamide?
The InChIKey is ITGKQNNCEJUWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N4O2.C21H14F4N4O.C4H8O2/c22-15-4-6-16(7-5-15)29-19-12-28(31)11-18(17(19)10-27-29)20(30)26-9-13-2-1-3-14(8-13)21(23,24)25;22-15-4-6-16(7-5-15)29-19-12-26-10-18(17(19)11-28-29)20(30)27-9-13-2-1-3-14(8-13)21(23,24)25;1-3-6-4(2)5/h1-8,10-12H,9H2,(H,26,30);1-8,10-12H,9H2,(H,27,30);3H2,1-2H3.
What are the key properties of ethyl acetate;1-(4-fluorophenyl)-6-oxido-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridin-6-ium-4-carboxamide;1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridine-4-carboxamide?
ethyl acetate;1-(4-fluorophenyl)-6-oxido-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridin-6-ium-4-carboxamide;1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridine-4-carboxamide has a molecular weight of 932.83 g/mol, XLogP of 8.82, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;1-(4-fluorophenyl)-6-oxido-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridin-6-ium-4-carboxamide;1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridine-4-carboxamide is sourced from PubChem (CID 158799194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).