2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-benzyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)

C93H95F12N25O13 — CID 158246690

About 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-benzyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)

2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-benzyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 158246690) has the molecular formula C93H95F12N25O13 and a molecular weight of 1998.92 g/mol. Its IUPAC name is 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-benzyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-benzyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158246690
• Molecular Formula: C93H95F12N25O13
• Molecular Weight: 1998.92 g/mol
• Exact Mass: 1997.73
• IUPAC Name: 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-benzyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: C#CCn1ncc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1=O.N#CCn1ncc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=c1c2c(cnn1CCOc1ccccc1)nc(N1CCNCC1)n2Cc1ccccc1.O=c1c2c(cnn1CCc1ccccc1)nc(N1CCNCC1)n2Cc1ccccc1
• InChI: InChI=1S/C24H26N6O2.C24H26N6O.C19H20N6O.C18H19N7O.4C2HF3O2/c31-23-22-21(17-26-30(23)15-16-32-20-9-5-2-6-10-20)27-24(28-13-11-25-12-14-28)29(22)18-19-7-3-1-4-8-19;31-23-22-21(17-26-30(23)14-11-19-7-3-1-4-8-19)27-24(28-15-12-25-13-16-28)29(22)18-20-9-5-2-6-10-20;1-2-10-25-18(26)17-16(13-21-25)22-19(23-11-8-20-9-12-23)24(17)14-15-6-4-3-5-7-15;19-6-9-25-17(26)16-15(12-21-25)22-18(23-10-7-20-8-11-23)24(16)13-14-4-2-1-3-5-14;4*3-2(4,5)1(6)7/h1-10,17,25H,11-16,18H2;1-10,17,25H,11-16,18H2;1,3-7,13,20H,8-12,14H2;1-5,12,20H,7-11,13H2;4*(H,6,7)
• InChIKey: ACVFQIWTYIMUBQ-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 454.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 21
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1998.92
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-benzyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-benzyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid) (CID 158246690) is 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-benzyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-benzyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-benzyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid) is C#CCn1ncc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1=O.N#CCn1ncc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=c1c2c(cnn1CCOc1ccccc1)nc(N1CCNCC1)n2Cc1ccccc1.O=c1c2c(cnn1CCc1ccccc1)nc(N1CCNCC1)n2Cc1ccccc1.

What is the InChIKey of 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-benzyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is ACVFQIWTYIMUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2.C24H26N6O.C19H20N6O.C18H19N7O.4C2HF3O2/c31-23-22-21(17-26-30(23)15-16-32-20-9-5-2-6-10-20)27-24(28-13-11-25-12-14-28)29(22)18-19-7-3-1-4-8-19;31-23-22-21(17-26-30(23)14-11-19-7-3-1-4-8-19)27-24(28-15-12-25-13-16-28)29(22)18-20-9-5-2-6-10-20;1-2-10-25-18(26)17-16(13-21-25)22-19(23-11-8-20-9-12-23)24(17)14-15-6-4-3-5-7-15;19-6-9-25-17(26)16-15(12-21-25)22-18(23-10-7-20-8-11-23)24(16)13-14-4-2-1-3-5-14;4*3-2(4,5)1(6)7/h1-10,17,25H,11-16,18H2;1-10,17,25H,11-16,18H2;1,3-7,13,20H,8-12,14H2;1-5,12,20H,7-11,13H2;4*(H,6,7).

What are the key properties of 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-benzyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)?

2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-benzyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1998.92 g/mol, XLogP of 8.22, 21 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-benzyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158246690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).