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

C98H106F2N25O14Se4+ — CID 172984283

IUPACtert-butyl (4E)-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 4-methoxy-1-methylpyrido[3,2-c]pyridazin-1-ium-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;bis(tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate);bis(N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide)
SMILESCOc1c(C(=O)OC(C)(C)C)n[n+](C)c2cccnc12.Cn1nc(C(=O)NCc2ccc(F)cc2)c(=[Se])c2ncccc21.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.Cn1nc(C(=O)OC(C)(C)C)c(=[Se])c2ncccc21
InChIInChI=1S/2C16H13FN4OSe.C14H18N3O3.C13H17N5O2.C13H15N3O3.2C13H15N3O2Se/c2*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)20-13(18)11-12(19-5)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;2*1-13(2,3)18-12(17)10-11(19)9-8(16(4)15-10)6-5-7-14-9/h2*2-8H,9H2,1H3,(H,19,22);6-8H,1-5H3;5-7H,14H2,1-4H3;3*5-7H,1-4H3/q;;+1;;;;/b;;;16-10+;;;
InChIKeyLXHLOMHDWDXXTJ-RYFGXHBYSA-N
MW2211.92 g/mol
LogP10.12
Rot. Bonds12

About tert-butyl (4E)-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 4-methoxy-1-methylpyrido[3,2-c]pyridazin-1-ium-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;bis(tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate);bis(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-methylpyrido[3,2-c]pyridazin-1-ium-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;bis(tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate);bis(N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide) (PubChem CID 172984283) has the molecular formula C98H106F2N25O14Se4+ and a molecular weight of 2211.92 g/mol. Its IUPAC name is tert-butyl (4E)-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 4-methoxy-1-methylpyrido[3,2-c]pyridazin-1-ium-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;bis(tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate);bis(N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide).

Molecular Properties

Compound Nametert-butyl (4E)-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 4-methoxy-1-methylpyrido[3,2-c]pyridazin-1-ium-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;bis(tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate);bis(N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide)
PubChem CID172984283
Molecular FormulaC98H106F2N25O14Se4+
Molecular Weight2211.92 g/mol
Exact Mass2214.50
IUPAC Nametert-butyl (4E)-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 4-methoxy-1-methylpyrido[3,2-c]pyridazin-1-ium-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;bis(tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate);bis(N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide)
SMILESCOc1c(C(=O)OC(C)(C)C)n[n+](C)c2cccnc12.Cn1nc(C(=O)NCc2ccc(F)cc2)c(=[Se])c2ncccc21.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.Cn1nc(C(=O)OC(C)(C)C)c(=[Se])c2ncccc21
InChIInChI=1S/2C16H13FN4OSe.C14H18N3O3.C13H17N5O2.C13H15N3O3.2C13H15N3O2Se/c2*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)20-13(18)11-12(19-5)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;2*1-13(2,3)18-12(17)10-11(19)9-8(16(4)15-10)6-5-7-14-9/h2*2-8H,9H2,1H3,(H,19,22);6-8H,1-5H3;5-7H,14H2,1-4H3;3*5-7H,1-4H3/q;;+1;;;;/b;;;16-10+;;;
InChIKeyLXHLOMHDWDXXTJ-RYFGXHBYSA-N
XLogP10.12
TPSA468.30 Ų
H-Bond Donors3
H-Bond Acceptors36
Rotatable Bonds12
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002211.92
LogP ≤ 510.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1036

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'}

Analyze tert-butyl (4E)-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 4-methoxy-1-methylpyrido[3,2-c]pyridazin-1-ium-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;bis(tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate);bis(N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide) with MolForge

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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-methylpyrido[3,2-c]pyridazin-1-ium-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;bis(tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate);bis(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-methylpyrido[3,2-c]pyridazin-1-ium-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;bis(tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate);bis(N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide) (CID 172984283) is tert-butyl (4E)-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 4-methoxy-1-methylpyrido[3,2-c]pyridazin-1-ium-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;bis(tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate);bis(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-methylpyrido[3,2-c]pyridazin-1-ium-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;bis(tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate);bis(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-methylpyrido[3,2-c]pyridazin-1-ium-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;bis(tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate);bis(N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide) is COc1c(C(=O)OC(C)(C)C)n[n+](C)c2cccnc12.Cn1nc(C(=O)NCc2ccc(F)cc2)c(=[Se])c2ncccc21.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.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-methylpyrido[3,2-c]pyridazin-1-ium-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;bis(tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate);bis(N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide)?
The InChIKey is LXHLOMHDWDXXTJ-RYFGXHBYSA-N. The full InChI is InChI=1S/2C16H13FN4OSe.C14H18N3O3.C13H17N5O2.C13H15N3O3.2C13H15N3O2Se/c2*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)20-13(18)11-12(19-5)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;2*1-13(2,3)18-12(17)10-11(19)9-8(16(4)15-10)6-5-7-14-9/h2*2-8H,9H2,1H3,(H,19,22);6-8H,1-5H3;5-7H,14H2,1-4H3;3*5-7H,1-4H3/q;;+1;;;;/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-methylpyrido[3,2-c]pyridazin-1-ium-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;bis(tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate);bis(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-methylpyrido[3,2-c]pyridazin-1-ium-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;bis(tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate);bis(N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide) has a molecular weight of 2211.92 g/mol, XLogP of 10.12, 12 rotatable bonds, 3 hydrogen bond donors, and 36 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-methylpyrido[3,2-c]pyridazin-1-ium-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;bis(tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate);bis(N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide) is sourced from PubChem (CID 172984283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).