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;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;pentakis(2,2,2-trifluoroacetic acid)

C100H117F15N30O20 — CID 159662462

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;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;pentakis(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;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 159662462) has the molecular formula C100H117F15N30O20 and a molecular weight of 2344.20 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;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;pentakis(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;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;pentakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159662462
• Molecular Formula: C100H117F15N30O20
• Molecular Weight: 2344.20 g/mol
• Exact Mass: 2342.88
• 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;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;pentakis(2,2,2-trifluoroacetic acid)
• SMILES: 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.CC#CCn1c(N2CCNCC2)nc2cnn(CCOc3ccccc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(CCc3ccccc3)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.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H24N6O2.C21H24N6O.C17H22N6O3.C16H22N6O2.C15H20N6O2.5C2HF3O2/c1-2-3-11-26-19-18(24-21(26)25-12-9-22-10-13-25)16-23-27(20(19)28)14-15-29-17-7-5-4-6-8-17;1-2-3-12-26-19-18(24-21(26)25-14-10-22-11-15-25)16-23-27(20(19)28)13-9-17-7-5-4-6-8-17;1-3-5-8-22-15-13(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;1-2-3-6-20-13-12(11-17-21(9-10-22)14(13)23)18-15(20)19-7-4-16-5-8-19;5*3-2(4,5)1(6)7/h4-8,16,22H,9-15H2,1H3;4-8,16,22H,9-15H2,1H3;11,18H,4,6-10,12H2,1-2H3;12,17H,5-11H2,1-2H3;11,16,22H,4-10H2,1H3;5*(H,6,7)
• InChIKey: AMDDTHUBHRIONR-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 591.39 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 45
• Rotatable Bonds: 25
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2344.20
LogP ≤ 5	3.82
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-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;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;pentakis(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;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;pentakis(2,2,2-trifluoroacetic acid) (CID 159662462) 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;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-but-2-ynyl-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-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;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;pentakis(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;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;pentakis(2,2,2-trifluoroacetic acid) is 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.CC#CCn1c(N2CCNCC2)nc2cnn(CCOc3ccccc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(CCc3ccccc3)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.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;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;pentakis(2,2,2-trifluoroacetic acid)?

The InChIKey is AMDDTHUBHRIONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2.C21H24N6O.C17H22N6O3.C16H22N6O2.C15H20N6O2.5C2HF3O2/c1-2-3-11-26-19-18(24-21(26)25-12-9-22-10-13-25)16-23-27(20(19)28)14-15-29-17-7-5-4-6-8-17;1-2-3-12-26-19-18(24-21(26)25-14-10-22-11-15-25)16-23-27(20(19)28)13-9-17-7-5-4-6-8-17;1-3-5-8-22-15-13(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;1-2-3-6-20-13-12(11-17-21(9-10-22)14(13)23)18-15(20)19-7-4-16-5-8-19;5*3-2(4,5)1(6)7/h4-8,16,22H,9-15H2,1H3;4-8,16,22H,9-15H2,1H3;11,18H,4,6-10,12H2,1-2H3;12,17H,5-11H2,1-2H3;11,16,22H,4-10H2,1H3;5*(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;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;pentakis(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;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2344.20 g/mol, XLogP of 3.82, 25 rotatable bonds, 11 hydrogen bond donors, and 45 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;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159662462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).