lithium;tert-butyl 1-methyl-4-methylsulfanylpyrido[3,2-c]pyridazin-1-ium-3-carboxylate;tris(tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate);(4E)-N-[(4-fluorophenyl)methyl]-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxamide;N-[(4-fluorophenyl)methyl]-1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxamide;N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide;3-fluoropyridine-2-carboxylate

C107H107F4LiN27O17SSe+ — CID 172967010

About lithium;tert-butyl 1-methyl-4-methylsulfanylpyrido[3,2-c]pyridazin-1-ium-3-carboxylate;tris(tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate);(4E)-N-[(4-fluorophenyl)methyl]-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxamide;N-[(4-fluorophenyl)methyl]-1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxamide;N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide;3-fluoropyridine-2-carboxylate

lithium;tert-butyl 1-methyl-4-methylsulfanylpyrido[3,2-c]pyridazin-1-ium-3-carboxylate;tris(tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate);(4E)-N-[(4-fluorophenyl)methyl]-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxamide;N-[(4-fluorophenyl)methyl]-1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxamide;N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide;3-fluoropyridine-2-carboxylate (PubChem CID 172967010) has the molecular formula C107H107F4LiN27O17SSe+ and a molecular weight of 2237.16 g/mol. Its IUPAC name is lithium;tert-butyl 1-methyl-4-methylsulfanylpyrido[3,2-c]pyridazin-1-ium-3-carboxylate;tris(tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate);(4E)-N-[(4-fluorophenyl)methyl]-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxamide;N-[(4-fluorophenyl)methyl]-1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxamide;N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide;3-fluoropyridine-2-carboxylate.

Molecular Properties

• Compound Name: lithium;tert-butyl 1-methyl-4-methylsulfanylpyrido[3,2-c]pyridazin-1-ium-3-carboxylate;tris(tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate);(4E)-N-[(4-fluorophenyl)methyl]-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxamide;N-[(4-fluorophenyl)methyl]-1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxamide;N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide;3-fluoropyridine-2-carboxylate
• PubChem CID: 172967010
• Molecular Formula: C107H107F4LiN27O17SSe+
• Molecular Weight: 2237.16 g/mol
• Exact Mass: 2236.73
• IUPAC Name: lithium;tert-butyl 1-methyl-4-methylsulfanylpyrido[3,2-c]pyridazin-1-ium-3-carboxylate;tris(tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate);(4E)-N-[(4-fluorophenyl)methyl]-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxamide;N-[(4-fluorophenyl)methyl]-1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxamide;N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide;3-fluoropyridine-2-carboxylate
• SMILES: CSc1c(C(=O)OC(C)(C)C)n[n+](C)c2cccnc12.Cn1nc(C(=O)NCc2ccc(F)cc2)/c(=N/N)c2ncccc21.Cn1nc(C(=O)NCc2ccc(F)cc2)c(=O)c2ncccc21.Cn1nc(C(=O)NCc2ccc(F)cc2)c(=[Se])c2ncccc21.Cn1nc(C(=O)OC(C)(C)C)c(=O)c2ncccc21.Cn1nc(C(=O)OC(C)(C)C)c(=O)c2ncccc21.Cn1nc(C(=O)OC(C)(C)C)c(=O)c2ncccc21.O=C([O-])c1ncccc1F.[Li+]
• InChI: InChI=1S/C16H15FN6O.C16H13FN4O2.C16H13FN4OSe.C14H18N3O2S.3C13H15N3O3.C6H4FNO2.Li/c1-23-12-3-2-8-19-13(12)14(21-18)15(22-23)16(24)20-9-10-4-6-11(17)7-5-10;1-21-12-3-2-8-18-13(12)15(22)14(20-21)16(23)19-9-10-4-6-11(17)7-5-10;1-21-12-3-2-8-18-13(12)15(23)14(20-21)16(22)19-9-10-4-6-11(17)7-5-10;1-14(2,3)19-13(18)11-12(20-5)10-9(17(4)16-11)7-6-8-15-10;3*1-13(2,3)19-12(18)10-11(17)9-8(16(4)15-10)6-5-7-14-9;7-4-2-1-3-8-5(4)6(9)10;/h2-8H,9,18H2,1H3,(H,20,24);2-8H,9H2,1H3,(H,19,23);2-8H,9H2,1H3,(H,19,22);6-8H,1-5H3;3*5-7H,1-4H3;1-3H,(H,9,10);/q;;;+1;;;;;+1/p-1/b21-14+
• InChIKey: CEHXMQZEYYGIOR-YMEAZIMBSA-M
• XLogP: 6.52
• TPSA: 566.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 41
• Rotatable Bonds: 15
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2237.16
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;tert-butyl 1-methyl-4-methylsulfanylpyrido[3,2-c]pyridazin-1-ium-3-carboxylate;tris(tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate);(4E)-N-[(4-fluorophenyl)methyl]-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxamide;N-[(4-fluorophenyl)methyl]-1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxamide;N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide;3-fluoropyridine-2-carboxylate?

The IUPAC name of lithium;tert-butyl 1-methyl-4-methylsulfanylpyrido[3,2-c]pyridazin-1-ium-3-carboxylate;tris(tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate);(4E)-N-[(4-fluorophenyl)methyl]-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxamide;N-[(4-fluorophenyl)methyl]-1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxamide;N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide;3-fluoropyridine-2-carboxylate (CID 172967010) is lithium;tert-butyl 1-methyl-4-methylsulfanylpyrido[3,2-c]pyridazin-1-ium-3-carboxylate;tris(tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate);(4E)-N-[(4-fluorophenyl)methyl]-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxamide;N-[(4-fluorophenyl)methyl]-1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxamide;N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide;3-fluoropyridine-2-carboxylate.

What is the SMILES notation for lithium;tert-butyl 1-methyl-4-methylsulfanylpyrido[3,2-c]pyridazin-1-ium-3-carboxylate;tris(tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate);(4E)-N-[(4-fluorophenyl)methyl]-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxamide;N-[(4-fluorophenyl)methyl]-1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxamide;N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide;3-fluoropyridine-2-carboxylate?

The canonical SMILES for lithium;tert-butyl 1-methyl-4-methylsulfanylpyrido[3,2-c]pyridazin-1-ium-3-carboxylate;tris(tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate);(4E)-N-[(4-fluorophenyl)methyl]-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxamide;N-[(4-fluorophenyl)methyl]-1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxamide;N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide;3-fluoropyridine-2-carboxylate is CSc1c(C(=O)OC(C)(C)C)n[n+](C)c2cccnc12.Cn1nc(C(=O)NCc2ccc(F)cc2)/c(=N/N)c2ncccc21.Cn1nc(C(=O)NCc2ccc(F)cc2)c(=O)c2ncccc21.Cn1nc(C(=O)NCc2ccc(F)cc2)c(=[Se])c2ncccc21.Cn1nc(C(=O)OC(C)(C)C)c(=O)c2ncccc21.Cn1nc(C(=O)OC(C)(C)C)c(=O)c2ncccc21.Cn1nc(C(=O)OC(C)(C)C)c(=O)c2ncccc21.O=C([O-])c1ncccc1F.[Li+].

What is the InChIKey of lithium;tert-butyl 1-methyl-4-methylsulfanylpyrido[3,2-c]pyridazin-1-ium-3-carboxylate;tris(tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate);(4E)-N-[(4-fluorophenyl)methyl]-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxamide;N-[(4-fluorophenyl)methyl]-1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxamide;N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide;3-fluoropyridine-2-carboxylate?

The InChIKey is CEHXMQZEYYGIOR-YMEAZIMBSA-M. The full InChI is InChI=1S/C16H15FN6O.C16H13FN4O2.C16H13FN4OSe.C14H18N3O2S.3C13H15N3O3.C6H4FNO2.Li/c1-23-12-3-2-8-19-13(12)14(21-18)15(22-23)16(24)20-9-10-4-6-11(17)7-5-10;1-21-12-3-2-8-18-13(12)15(22)14(20-21)16(23)19-9-10-4-6-11(17)7-5-10;1-21-12-3-2-8-18-13(12)15(23)14(20-21)16(22)19-9-10-4-6-11(17)7-5-10;1-14(2,3)19-13(18)11-12(20-5)10-9(17(4)16-11)7-6-8-15-10;3*1-13(2,3)19-12(18)10-11(17)9-8(16(4)15-10)6-5-7-14-9;7-4-2-1-3-8-5(4)6(9)10;/h2-8H,9,18H2,1H3,(H,20,24);2-8H,9H2,1H3,(H,19,23);2-8H,9H2,1H3,(H,19,22);6-8H,1-5H3;3*5-7H,1-4H3;1-3H,(H,9,10);/q;;;+1;;;;;+1/p-1/b21-14+;;;;;;;;.

What are the key properties of lithium;tert-butyl 1-methyl-4-methylsulfanylpyrido[3,2-c]pyridazin-1-ium-3-carboxylate;tris(tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate);(4E)-N-[(4-fluorophenyl)methyl]-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxamide;N-[(4-fluorophenyl)methyl]-1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxamide;N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide;3-fluoropyridine-2-carboxylate?

lithium;tert-butyl 1-methyl-4-methylsulfanylpyrido[3,2-c]pyridazin-1-ium-3-carboxylate;tris(tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate);(4E)-N-[(4-fluorophenyl)methyl]-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxamide;N-[(4-fluorophenyl)methyl]-1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxamide;N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide;3-fluoropyridine-2-carboxylate has a molecular weight of 2237.16 g/mol, XLogP of 6.52, 15 rotatable bonds, 4 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;tert-butyl 1-methyl-4-methylsulfanylpyrido[3,2-c]pyridazin-1-ium-3-carboxylate;tris(tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate);(4E)-N-[(4-fluorophenyl)methyl]-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxamide;N-[(4-fluorophenyl)methyl]-1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxamide;N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide;3-fluoropyridine-2-carboxylate is sourced from PubChem (CID 172967010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).