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;3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;tetrakis(2,2,2-trifluoroacetic acid)

C90H100F12N24O18 — CID 161492051

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;3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;tetrakis(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;3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 161492051) has the molecular formula C90H100F12N24O18 and a molecular weight of 2033.92 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;3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;tetrakis(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;3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 161492051
• Molecular Formula: C90H100F12N24O18
• Molecular Weight: 2033.92 g/mol
• Exact Mass: 2032.75
• 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;3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CCOC(=O)Cn1ncc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1=O.COCCn1ncc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1=O.COc1cccc(C(=O)Cn2ncc3nc(N4CCNCC4)n(Cc4ccccc4)c3c2=O)c1.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/C25H26N6O3.C20H24N6O3.C19H24N6O2.C18H22N6O2.4C2HF3O2/c1-34-20-9-5-8-19(14-20)22(32)17-31-24(33)23-21(15-27-31)28-25(29-12-10-26-11-13-29)30(23)16-18-6-3-2-4-7-18;1-2-29-17(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;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;4*3-2(4,5)1(6)7/h2-9,14-15,26H,10-13,16-17H2,1H3;3-7,12,21H,2,8-11,13-14H2,1H3;2-6,13,20H,7-12,14H2,1H3;1-5,12,19,25H,6-11,13H2;4*(H,6,7)
• InChIKey: GWCWONOZQDWDEQ-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 503.18 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 38
• Rotatable Bonds: 24
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2033.92
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	38

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;3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;tetrakis(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;3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;tetrakis(2,2,2-trifluoroacetic acid) (CID 161492051) 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;3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-benzyl-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-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;3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;tetrakis(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;3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;tetrakis(2,2,2-trifluoroacetic acid) is CCOC(=O)Cn1ncc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1=O.COCCn1ncc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1=O.COc1cccc(C(=O)Cn2ncc3nc(N4CCNCC4)n(Cc4ccccc4)c3c2=O)c1.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;3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is GWCWONOZQDWDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3.C20H24N6O3.C19H24N6O2.C18H22N6O2.4C2HF3O2/c1-34-20-9-5-8-19(14-20)22(32)17-31-24(33)23-21(15-27-31)28-25(29-12-10-26-11-13-29)30(23)16-18-6-3-2-4-7-18;1-2-29-17(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;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;4*3-2(4,5)1(6)7/h2-9,14-15,26H,10-13,16-17H2,1H3;3-7,12,21H,2,8-11,13-14H2,1H3;2-6,13,20H,7-12,14H2,1H3;1-5,12,19,25H,6-11,13H2;4*(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;3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;tetrakis(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;3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2033.92 g/mol, XLogP of 5.83, 24 rotatable bonds, 9 hydrogen bond donors, and 38 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;3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;ethyl 2-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetate;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 161492051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).