3-but-2-ynyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl]benzonitrile;ethyl 5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)

C94H94F12N26O21 — CID 158783486

About 3-but-2-ynyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl]benzonitrile;ethyl 5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)

3-but-2-ynyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl]benzonitrile;ethyl 5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 158783486) has the molecular formula C94H94F12N26O21 and a molecular weight of 2151.92 g/mol. Its IUPAC name is 3-but-2-ynyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl]benzonitrile;ethyl 5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-but-2-ynyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl]benzonitrile;ethyl 5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158783486
• Molecular Formula: C94H94F12N26O21
• Molecular Weight: 2151.92 g/mol
• Exact Mass: 2150.69
• IUPAC Name: 3-but-2-ynyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl]benzonitrile;ethyl 5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2cnn(CC(=O)c3ccc(C#N)cc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(CC(=O)c3ccc(OC)cc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(CC(=O)c3ccccc3[N+](=O)[O-])c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccc(C(=O)OCC)o3)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/C22H21N7O2.C22H24N6O3.C21H21N7O4.C21H24N6O4.4C2HF3O2/c1-2-3-10-28-20-18(26-22(28)27-11-8-24-9-12-27)14-25-29(21(20)31)15-19(30)17-6-4-16(13-23)5-7-17;1-3-4-11-27-20-18(25-22(27)26-12-9-23-10-13-26)14-24-28(21(20)30)15-19(29)16-5-7-17(31-2)8-6-16;1-2-3-10-26-19-16(24-21(26)25-11-8-22-9-12-25)13-23-27(20(19)30)14-18(29)15-6-4-5-7-17(15)28(31)32;1-3-5-10-26-18-16(24-21(26)25-11-8-22-9-12-25)13-23-27(19(18)28)14-15-6-7-17(31-15)20(29)30-4-2;4*3-2(4,5)1(6)7/h4-7,14,24H,8-12,15H2,1H3;5-8,14,23H,9-13,15H2,1-2H3;4-7,13,22H,8-12,14H2,1H3;6-7,13,22H,4,8-12,14H2,1-2H3;4*(H,6,7)
• InChIKey: BSPGBEDLXDLNRY-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 587.93 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 42
• Rotatable Bonds: 23
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2151.92
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl]benzonitrile;ethyl 5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-but-2-ynyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl]benzonitrile;ethyl 5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) (CID 158783486) is 3-but-2-ynyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl]benzonitrile;ethyl 5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-but-2-ynyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl]benzonitrile;ethyl 5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-but-2-ynyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl]benzonitrile;ethyl 5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2cnn(CC(=O)c3ccc(C#N)cc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(CC(=O)c3ccc(OC)cc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(CC(=O)c3ccccc3[N+](=O)[O-])c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccc(C(=O)OCC)o3)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-(4-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl]benzonitrile;ethyl 5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is BSPGBEDLXDLNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O2.C22H24N6O3.C21H21N7O4.C21H24N6O4.4C2HF3O2/c1-2-3-10-28-20-18(26-22(28)27-11-8-24-9-12-27)14-25-29(21(20)31)15-19(30)17-6-4-16(13-23)5-7-17;1-3-4-11-27-20-18(25-22(27)26-12-9-23-10-13-26)14-24-28(21(20)30)15-19(29)16-5-7-17(31-2)8-6-16;1-2-3-10-26-19-16(24-21(26)25-11-8-22-9-12-25)13-23-27(20(19)30)14-18(29)15-6-4-5-7-17(15)28(31)32;1-3-5-10-26-18-16(24-21(26)25-11-8-22-9-12-25)13-23-27(19(18)28)14-15-6-7-17(31-15)20(29)30-4-2;4*3-2(4,5)1(6)7/h4-7,14,24H,8-12,15H2,1H3;5-8,14,23H,9-13,15H2,1-2H3;4-7,13,22H,8-12,14H2,1H3;6-7,13,22H,4,8-12,14H2,1-2H3;4*(H,6,7).

What are the key properties of 3-but-2-ynyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl]benzonitrile;ethyl 5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

3-but-2-ynyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl]benzonitrile;ethyl 5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2151.92 g/mol, XLogP of 5.89, 23 rotatable bonds, 8 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 3-but-2-ynyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl]benzonitrile;ethyl 5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158783486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).