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

C105H122F15N25O20 — CID 158942654

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

3-but-2-ynyl-5-(2-hydroxyethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-methoxyethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 158942654) has the molecular formula C105H122F15N25O20 and a molecular weight of 2339.26 g/mol. Its IUPAC name is 3-but-2-ynyl-5-(2-hydroxyethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-methoxyethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperidin-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-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-methoxyethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;pentakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158942654
• Molecular Formula: C105H122F15N25O20
• Molecular Weight: 2339.26 g/mol
• Exact Mass: 2337.91
• IUPAC Name: 3-but-2-ynyl-5-(2-hydroxyethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-methoxyethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;pentakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2cnn(CC(=O)OCC)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2cnn(CCO)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2cnn(CCOC)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2cnn(CCOc3ccccc3)c(=O)c21.CC#CCn1c(N2CCCCC2)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/C22H25N5O2.C22H25N5O.C18H23N5O3.C17H23N5O2.C16H21N5O2.5C2HF3O2/c1-2-3-14-26-20-19(24-22(26)25-12-8-5-9-13-25)17-23-27(21(20)28)15-16-29-18-10-6-4-7-11-18;1-2-3-15-26-20-19(24-22(26)25-13-8-5-9-14-25)17-23-27(21(20)28)16-12-18-10-6-4-7-11-18;1-3-5-11-22-16-14(20-18(22)21-9-7-6-8-10-21)12-19-23(17(16)25)13-15(24)26-4-2;1-3-4-10-21-15-14(13-18-22(16(15)23)11-12-24-2)19-17(21)20-8-6-5-7-9-20;1-2-3-9-20-14-13(12-17-21(10-11-22)15(14)23)18-16(20)19-7-5-4-6-8-19;5*3-2(4,5)1(6)7/h4,6-7,10-11,17H,5,8-9,12-16H2,1H3;4,6-7,10-11,17H,5,8-9,12-16H2,1H3;12H,4,6-11,13H2,1-2H3;13H,5-12H2,1-2H3;12,22H,4-11H2,1H3;5*(H,6,7)
• InChIKey: IVVRLXHSGXVRII-UHFFFAOYSA-N
• XLogP: 11.72
• TPSA: 531.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 40
• Rotatable Bonds: 25
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2339.26
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	40

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-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-methoxyethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperidin-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-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-methoxyethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;pentakis(2,2,2-trifluoroacetic acid) (CID 158942654) is 3-but-2-ynyl-5-(2-hydroxyethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-methoxyethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperidin-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-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-methoxyethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperidin-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-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-methoxyethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;pentakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2cnn(CC(=O)OCC)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2cnn(CCO)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2cnn(CCOC)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2cnn(CCOc3ccccc3)c(=O)c21.CC#CCn1c(N2CCCCC2)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-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-methoxyethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;pentakis(2,2,2-trifluoroacetic acid)?

The InChIKey is IVVRLXHSGXVRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2.C22H25N5O.C18H23N5O3.C17H23N5O2.C16H21N5O2.5C2HF3O2/c1-2-3-14-26-20-19(24-22(26)25-12-8-5-9-13-25)17-23-27(21(20)28)15-16-29-18-10-6-4-7-11-18;1-2-3-15-26-20-19(24-22(26)25-13-8-5-9-14-25)17-23-27(21(20)28)16-12-18-10-6-4-7-11-18;1-3-5-11-22-16-14(20-18(22)21-9-7-6-8-10-21)12-19-23(17(16)25)13-15(24)26-4-2;1-3-4-10-21-15-14(13-18-22(16(15)23)11-12-24-2)19-17(21)20-8-6-5-7-9-20;1-2-3-9-20-14-13(12-17-21(10-11-22)15(14)23)18-16(20)19-7-5-4-6-8-19;5*3-2(4,5)1(6)7/h4,6-7,10-11,17H,5,8-9,12-16H2,1H3;4,6-7,10-11,17H,5,8-9,12-16H2,1H3;12H,4,6-11,13H2,1-2H3;13H,5-12H2,1-2H3;12,22H,4-11H2,1H3;5*(H,6,7).

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

3-but-2-ynyl-5-(2-hydroxyethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-methoxyethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2339.26 g/mol, XLogP of 11.72, 25 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 3-but-2-ynyl-5-(2-hydroxyethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-methoxyethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158942654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).