1-benzyl-7-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-(3-but-2-ynyl-7-carbamoyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-5-methoxycarbonyl-4-oxamoylimidazol-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carbonitrile;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)

C87H103ClF6N30O18 — CID 161093476

About 1-benzyl-7-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-(3-but-2-ynyl-7-carbamoyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-5-methoxycarbonyl-4-oxamoylimidazol-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carbonitrile;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)

1-benzyl-7-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-(3-but-2-ynyl-7-carbamoyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-5-methoxycarbonyl-4-oxamoylimidazol-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carbonitrile;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 161093476) has the molecular formula C87H103ClF6N30O18 and a molecular weight of 2006.41 g/mol. Its IUPAC name is 1-benzyl-7-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-(3-but-2-ynyl-7-carbamoyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-5-methoxycarbonyl-4-oxamoylimidazol-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carbonitrile;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-benzyl-7-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-(3-but-2-ynyl-7-carbamoyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-5-methoxycarbonyl-4-oxamoylimidazol-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carbonitrile;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 161093476
• Molecular Formula: C87H103ClF6N30O18
• Molecular Weight: 2006.41 g/mol
• Exact Mass: 2004.77
• IUPAC Name: 1-benzyl-7-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-(3-but-2-ynyl-7-carbamoyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-5-methoxycarbonyl-4-oxamoylimidazol-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carbonitrile;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(C(=O)C(N)=O)c1C(=O)OC.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2c(C(N)=O)nn(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2c(C#N)nn(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2c(C(N)=O)nn(C)c(=O)c21.Cn1nc(Cl)c2c(ncn2Cc2ccccc2)c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H27N7O4.C20H27N5O6.C15H19N7O2.C15H17N7O.C13H11ClN4O.2C2HF3O2/c1-6-7-8-27-15-13(14(16(21)28)23-24(5)17(15)29)22-18(27)25-9-11-26(12-10-25)19(30)31-20(2,3)4;1-6-7-8-25-14(17(28)30-5)13(15(26)16(21)27)22-18(25)23-9-11-24(12-10-23)19(29)31-20(2,3)4;1-3-4-7-22-12-10(11(13(16)23)19-20(2)14(12)24)18-15(22)21-8-5-17-6-9-21;1-3-4-7-22-13-12(11(10-16)19-20(2)14(13)23)18-15(22)21-8-5-17-6-9-21;1-17-13(19)10-11(12(14)16-17)18(8-15-10)7-9-5-3-2-4-6-9;2*3-2(4,5)1(6)7/h8-12H2,1-5H3,(H2,21,28);8-12H2,1-5H3,(H2,21,27);17H,5-9H2,1-2H3,(H2,16,23);17H,5-9H2,1-2H3;2-6,8H,7H2,1H3;2*(H,6,7)
• InChIKey: CYMLZOCJXFCJMX-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 595.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 41
• Rotatable Bonds: 15
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2006.41
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-(3-but-2-ynyl-7-carbamoyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-5-methoxycarbonyl-4-oxamoylimidazol-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carbonitrile;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-benzyl-7-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-(3-but-2-ynyl-7-carbamoyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-5-methoxycarbonyl-4-oxamoylimidazol-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carbonitrile;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 161093476) is 1-benzyl-7-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-(3-but-2-ynyl-7-carbamoyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-5-methoxycarbonyl-4-oxamoylimidazol-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carbonitrile;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-benzyl-7-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-(3-but-2-ynyl-7-carbamoyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-5-methoxycarbonyl-4-oxamoylimidazol-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carbonitrile;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-benzyl-7-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-(3-but-2-ynyl-7-carbamoyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-5-methoxycarbonyl-4-oxamoylimidazol-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carbonitrile;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(C(=O)C(N)=O)c1C(=O)OC.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2c(C(N)=O)nn(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2c(C#N)nn(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2c(C(N)=O)nn(C)c(=O)c21.Cn1nc(Cl)c2c(ncn2Cc2ccccc2)c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-benzyl-7-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-(3-but-2-ynyl-7-carbamoyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-5-methoxycarbonyl-4-oxamoylimidazol-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carbonitrile;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CYMLZOCJXFCJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O4.C20H27N5O6.C15H19N7O2.C15H17N7O.C13H11ClN4O.2C2HF3O2/c1-6-7-8-27-15-13(14(16(21)28)23-24(5)17(15)29)22-18(27)25-9-11-26(12-10-25)19(30)31-20(2,3)4;1-6-7-8-25-14(17(28)30-5)13(15(26)16(21)27)22-18(25)23-9-11-24(12-10-23)19(29)31-20(2,3)4;1-3-4-7-22-12-10(11(13(16)23)19-20(2)14(12)24)18-15(22)21-8-5-17-6-9-21;1-3-4-7-22-13-12(11(10-16)19-20(2)14(13)23)18-15(22)21-8-5-17-6-9-21;1-17-13(19)10-11(12(14)16-17)18(8-15-10)7-9-5-3-2-4-6-9;2*3-2(4,5)1(6)7/h8-12H2,1-5H3,(H2,21,28);8-12H2,1-5H3,(H2,21,27);17H,5-9H2,1-2H3,(H2,16,23);17H,5-9H2,1-2H3;2-6,8H,7H2,1H3;2*(H,6,7).

What are the key properties of 1-benzyl-7-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-(3-but-2-ynyl-7-carbamoyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-5-methoxycarbonyl-4-oxamoylimidazol-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carbonitrile;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?

1-benzyl-7-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-(3-but-2-ynyl-7-carbamoyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-5-methoxycarbonyl-4-oxamoylimidazol-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carbonitrile;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 2006.41 g/mol, XLogP of 1.92, 15 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-7-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-(3-but-2-ynyl-7-carbamoyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-5-methoxycarbonyl-4-oxamoylimidazol-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carbonitrile;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 161093476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).