3-but-2-ynyl-5-(2-hydroxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-methoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;tetrakis(2,2,2-trifluoroacetic acid)

C71H85F12N25O16 — CID 160823799

About 3-but-2-ynyl-5-(2-hydroxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-methoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;tetrakis(2,2,2-trifluoroacetic acid)

3-but-2-ynyl-5-(2-hydroxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-methoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 160823799) has the molecular formula C71H85F12N25O16 and a molecular weight of 1772.60 g/mol. Its IUPAC name is 3-but-2-ynyl-5-(2-hydroxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-methoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-but-2-ynyl-5-(2-hydroxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-methoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 160823799
• Molecular Formula: C71H85F12N25O16
• Molecular Weight: 1772.60 g/mol
• Exact Mass: 1771.64
• IUPAC Name: 3-but-2-ynyl-5-(2-hydroxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-methoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2cnn(CC#N)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(CC(=O)OCC)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(CCO)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(CCOC)c(=O)c21.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
• InChI: InChI=1S/C17H22N6O3.C16H22N6O2.C15H17N7O.C15H20N6O2.4C2HF3O2/c1-3-5-8-22-15-13(20-17(22)21-9-6-18-7-10-21)11-19-23(16(15)25)12-14(24)26-4-2;1-3-4-7-21-14-13(12-18-22(15(14)23)10-11-24-2)19-16(21)20-8-5-17-6-9-20;1-2-3-7-21-13-12(11-18-22(8-4-16)14(13)23)19-15(21)20-9-5-17-6-10-20;1-2-3-6-20-13-12(11-17-21(9-10-22)14(13)23)18-15(20)19-7-4-16-5-8-19;4*3-2(4,5)1(6)7/h11,18H,4,6-10,12H2,1-2H3;12,17H,5-11H2,1-2H3;11,17H,5-10H2,1H3;11,16,22H,4-10H2,1H3;4*(H,6,7)
• InChIKey: LGEBFQBRDIUKPF-UHFFFAOYSA-N
• XLogP: 0.36
• TPSA: 500.67 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 17
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1772.60
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-but-2-ynyl-5-(2-hydroxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-methoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;tetrakis(2,2,2-trifluoroacetic acid) (CID 160823799) is 3-but-2-ynyl-5-(2-hydroxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-methoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;tetrakis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 3-but-2-ynyl-5-(2-hydroxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-methoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2cnn(CC#N)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(CC(=O)OCC)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(CCO)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(CCOC)c(=O)c21.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.

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

The InChIKey is LGEBFQBRDIUKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3.C16H22N6O2.C15H17N7O.C15H20N6O2.4C2HF3O2/c1-3-5-8-22-15-13(20-17(22)21-9-6-18-7-10-21)11-19-23(16(15)25)12-14(24)26-4-2;1-3-4-7-21-14-13(12-18-22(15(14)23)10-11-24-2)19-16(21)20-8-5-17-6-9-20;1-2-3-7-21-13-12(11-18-22(8-4-16)14(13)23)19-15(21)20-9-5-17-6-10-20;1-2-3-6-20-13-12(11-17-21(9-10-22)14(13)23)18-15(20)19-7-4-16-5-8-19;4*3-2(4,5)1(6)7/h11,18H,4,6-10,12H2,1-2H3;12,17H,5-11H2,1-2H3;11,17H,5-10H2,1H3;11,16,22H,4-10H2,1H3;4*(H,6,7).

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

3-but-2-ynyl-5-(2-hydroxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-methoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1772.60 g/mol, XLogP of 0.36, 17 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 3-but-2-ynyl-5-(2-hydroxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-methoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 160823799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).