3-benzyl-5-(2-hydroxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-methoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-benzyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;pentakis(2,2,2-trifluoroacetic acid)

C104H114F15N31O19 — CID 159523735

About 3-benzyl-5-(2-hydroxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-methoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-benzyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;pentakis(2,2,2-trifluoroacetic acid)

3-benzyl-5-(2-hydroxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-methoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-benzyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 159523735) has the molecular formula C104H114F15N31O19 and a molecular weight of 2387.22 g/mol. Its IUPAC name is 3-benzyl-5-(2-hydroxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-methoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-benzyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-benzyl-5-(2-hydroxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-methoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-benzyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;pentakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159523735
• Molecular Formula: C104H114F15N31O19
• Molecular Weight: 2387.22 g/mol
• Exact Mass: 2385.87
• IUPAC Name: 3-benzyl-5-(2-hydroxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-methoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-benzyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;pentakis(2,2,2-trifluoroacetic acid)
• SMILES: C#CCn1ncc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1=O.CCOC(=O)Cn1ncc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1=O.COCCn1ncc2nc(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=C(O)C(F)(F)F.O=c1c2c(cnn1CCO)nc(N1CCNCC1)n2Cc1ccccc1
• InChI: InChI=1S/C20H24N6O3.C19H24N6O2.C19H20N6O.C18H19N7O.C18H22N6O2.5C2HF3O2/c1-2-29-17(27)14-26-19(28)18-16(12-22-26)23-20(24-10-8-21-9-11-24)25(18)13-15-6-4-3-5-7-15;1-27-12-11-25-18(26)17-16(13-21-25)22-19(23-9-7-20-8-10-23)24(17)14-15-5-3-2-4-6-15;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;25-11-10-24-17(26)16-15(12-20-24)21-18(22-8-6-19-7-9-22)23(16)13-14-4-2-1-3-5-14;5*3-2(4,5)1(6)7/h3-7,12,21H,2,8-11,13-14H2,1H3;2-6,13,20H,7-12,14H2,1H3;1,3-7,13,20H,8-12,14H2;1-5,12,20H,7-11,13H2;1-5,12,19,25H,6-11,13H2;5*(H,6,7)
• InChIKey: ZTOUADJYWHQNBL-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 605.95 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 45
• Rotatable Bonds: 25
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2387.22
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-benzyl-5-(2-hydroxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-methoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-benzyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;pentakis(2,2,2-trifluoroacetic acid) (CID 159523735) is 3-benzyl-5-(2-hydroxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-methoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-benzyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;pentakis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 3-benzyl-5-(2-hydroxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-methoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-benzyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;pentakis(2,2,2-trifluoroacetic acid) is C#CCn1ncc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1=O.CCOC(=O)Cn1ncc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1=O.COCCn1ncc2nc(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=C(O)C(F)(F)F.O=c1c2c(cnn1CCO)nc(N1CCNCC1)n2Cc1ccccc1.

What is the InChIKey of 3-benzyl-5-(2-hydroxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-methoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-benzyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;pentakis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZTOUADJYWHQNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3.C19H24N6O2.C19H20N6O.C18H19N7O.C18H22N6O2.5C2HF3O2/c1-2-29-17(27)14-26-19(28)18-16(12-22-26)23-20(24-10-8-21-9-11-24)25(18)13-15-6-4-3-5-7-15;1-27-12-11-25-18(26)17-16(13-21-25)22-19(23-9-7-20-8-10-23)24(17)14-15-5-3-2-4-6-15;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;25-11-10-24-17(26)16-15(12-20-24)21-18(22-8-6-19-7-9-22)23(16)13-14-4-2-1-3-5-14;5*3-2(4,5)1(6)7/h3-7,12,21H,2,8-11,13-14H2,1H3;2-6,13,20H,7-12,14H2,1H3;1,3-7,13,20H,8-12,14H2;1-5,12,20H,7-11,13H2;1-5,12,19,25H,6-11,13H2;5*(H,6,7).

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

3-benzyl-5-(2-hydroxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-methoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-benzyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2387.22 g/mol, XLogP of 5.78, 25 rotatable bonds, 11 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-5-(2-hydroxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-methoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-benzyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159523735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).