tert-butyl (4E)-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 4-methoxy-1-methyl-2H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-methylsulfanyl-2H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate;N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide

C83H98FN21O13SSe2 — CID 172958400

About tert-butyl (4E)-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 4-methoxy-1-methyl-2H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-methylsulfanyl-2H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate;N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide

tert-butyl (4E)-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 4-methoxy-1-methyl-2H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-methylsulfanyl-2H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate;N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide (PubChem CID 172958400) has the molecular formula C83H98FN21O13SSe2 and a molecular weight of 1806.82 g/mol. Its IUPAC name is tert-butyl (4E)-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 4-methoxy-1-methyl-2H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-methylsulfanyl-2H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate;N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: tert-butyl (4E)-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 4-methoxy-1-methyl-2H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-methylsulfanyl-2H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate;N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide
• PubChem CID: 172958400
• Molecular Formula: C83H98FN21O13SSe2
• Molecular Weight: 1806.82 g/mol
• Exact Mass: 1807.57
• IUPAC Name: tert-butyl (4E)-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 4-methoxy-1-methyl-2H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-methylsulfanyl-2H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate;N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide
• SMILES: COC1=C(C(=O)OC(C)(C)C)NN(C)c2cccnc21.CSC1=C(C(=O)OC(C)(C)C)NN(C)c2cccnc21.Cn1nc(C(=O)NCc2ccc(F)cc2)c(=[Se])c2ncccc21.Cn1nc(C(=O)OC(C)(C)C)/c(=N/N)c2ncccc21.Cn1nc(C(=O)OC(C)(C)C)c(=O)c2ncccc21.Cn1nc(C(=O)OC(C)(C)C)c(=[Se])c2ncccc21
• InChI: InChI=1S/C16H13FN4OSe.C14H19N3O3.C14H19N3O2S.C13H17N5O2.C13H15N3O3.C13H15N3O2Se/c1-21-12-3-2-8-18-13(12)15(23)14(20-21)16(22)19-9-10-4-6-11(17)7-5-10;1-14(2,3)20-13(18)11-12(19-5)10-9(17(4)16-11)7-6-8-15-10;1-14(2,3)19-13(18)11-12(20-5)10-9(17(4)16-11)7-6-8-15-10;1-13(2,3)20-12(19)11-10(16-14)9-8(18(4)17-11)6-5-7-15-9;1-13(2,3)19-12(18)10-11(17)9-8(16(4)15-10)6-5-7-14-9;1-13(2,3)18-12(17)10-11(19)9-8(16(4)15-10)6-5-7-14-9/h2-8H,9H2,1H3,(H,19,22);2*6-8,16H,1-5H3;5-7H,14H2,1-4H3;2*5-7H,1-4H3/b;;;16-10+
• InChIKey: LFIKZRALTXGLPU-TXIAWXIVSA-N
• XLogP: 9.45
• TPSA: 404.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 10
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1806.82
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4E)-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 4-methoxy-1-methyl-2H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-methylsulfanyl-2H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate;N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide?

The IUPAC name of tert-butyl (4E)-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 4-methoxy-1-methyl-2H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-methylsulfanyl-2H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate;N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide (CID 172958400) is tert-butyl (4E)-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 4-methoxy-1-methyl-2H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-methylsulfanyl-2H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate;N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide.

What is the SMILES notation for tert-butyl (4E)-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 4-methoxy-1-methyl-2H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-methylsulfanyl-2H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate;N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide?

The canonical SMILES for tert-butyl (4E)-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 4-methoxy-1-methyl-2H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-methylsulfanyl-2H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate;N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide is COC1=C(C(=O)OC(C)(C)C)NN(C)c2cccnc21.CSC1=C(C(=O)OC(C)(C)C)NN(C)c2cccnc21.Cn1nc(C(=O)NCc2ccc(F)cc2)c(=[Se])c2ncccc21.Cn1nc(C(=O)OC(C)(C)C)/c(=N/N)c2ncccc21.Cn1nc(C(=O)OC(C)(C)C)c(=O)c2ncccc21.Cn1nc(C(=O)OC(C)(C)C)c(=[Se])c2ncccc21.

What is the InChIKey of tert-butyl (4E)-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 4-methoxy-1-methyl-2H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-methylsulfanyl-2H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate;N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide?

The InChIKey is LFIKZRALTXGLPU-TXIAWXIVSA-N. The full InChI is InChI=1S/C16H13FN4OSe.C14H19N3O3.C14H19N3O2S.C13H17N5O2.C13H15N3O3.C13H15N3O2Se/c1-21-12-3-2-8-18-13(12)15(23)14(20-21)16(22)19-9-10-4-6-11(17)7-5-10;1-14(2,3)20-13(18)11-12(19-5)10-9(17(4)16-11)7-6-8-15-10;1-14(2,3)19-13(18)11-12(20-5)10-9(17(4)16-11)7-6-8-15-10;1-13(2,3)20-12(19)11-10(16-14)9-8(18(4)17-11)6-5-7-15-9;1-13(2,3)19-12(18)10-11(17)9-8(16(4)15-10)6-5-7-14-9;1-13(2,3)18-12(17)10-11(19)9-8(16(4)15-10)6-5-7-14-9/h2-8H,9H2,1H3,(H,19,22);2*6-8,16H,1-5H3;5-7H,14H2,1-4H3;2*5-7H,1-4H3/b;;;16-10+;;.

What are the key properties of tert-butyl (4E)-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 4-methoxy-1-methyl-2H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-methylsulfanyl-2H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate;N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide?

tert-butyl (4E)-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 4-methoxy-1-methyl-2H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-methylsulfanyl-2H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate;N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide has a molecular weight of 1806.82 g/mol, XLogP of 9.45, 10 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4E)-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 4-methoxy-1-methyl-2H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-methylsulfanyl-2H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate;N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide is sourced from PubChem (CID 172958400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).