3-benzyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-phenacyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)

C97H100F12N24O14 — CID 157175650

About 3-benzyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-phenacyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)

3-benzyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-phenacyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 157175650) has the molecular formula C97H100F12N24O14 and a molecular weight of 2054.00 g/mol. Its IUPAC name is 3-benzyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-phenacyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-benzyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-phenacyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 157175650
• Molecular Formula: C97H100F12N24O14
• Molecular Weight: 2054.00 g/mol
• Exact Mass: 2052.77
• IUPAC Name: 3-benzyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-phenacyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1ncc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1=O.O=C(Cn1ncc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1=O)c1ccccc1.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(cnn1CCOc1ccccc1)nc(N1CCNCC1)n2Cc1ccccc1.O=c1c2c(cnn1CCc1ccccc1)nc(N1CCNCC1)n2Cc1ccccc1
• InChI: InChI=1S/C24H24N6O2.C24H26N6O2.C24H26N6O.C17H20N6O.4C2HF3O2/c31-21(19-9-5-2-6-10-19)17-30-23(32)22-20(15-26-30)27-24(28-13-11-25-12-14-28)29(22)16-18-7-3-1-4-8-18;31-23-22-21(17-26-30(23)15-16-32-20-9-5-2-6-10-20)27-24(28-13-11-25-12-14-28)29(22)18-19-7-3-1-4-8-19;31-23-22-21(17-26-30(23)14-11-19-7-3-1-4-8-19)27-24(28-15-12-25-13-16-28)29(22)18-20-9-5-2-6-10-20;1-21-16(24)15-14(11-19-21)20-17(22-9-7-18-8-10-22)23(15)12-13-5-3-2-4-6-13;4*3-2(4,5)1(6)7/h1-10,15,25H,11-14,16-17H2;1-10,17,25H,11-16,18H2;1-10,17,25H,11-16,18H2;2-6,11,18H,7-10,12H2,1H3;4*(H,6,7)
• InChIKey: XIIIOHIDBOKBJR-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 447.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 22
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2054.00
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-phenacyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-benzyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-phenacyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid) (CID 157175650) is 3-benzyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-phenacyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-benzyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-phenacyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-benzyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-phenacyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid) is Cn1ncc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1=O.O=C(Cn1ncc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1=O)c1ccccc1.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(cnn1CCOc1ccccc1)nc(N1CCNCC1)n2Cc1ccccc1.O=c1c2c(cnn1CCc1ccccc1)nc(N1CCNCC1)n2Cc1ccccc1.

What is the InChIKey of 3-benzyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-phenacyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is XIIIOHIDBOKBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2.C24H26N6O2.C24H26N6O.C17H20N6O.4C2HF3O2/c31-21(19-9-5-2-6-10-19)17-30-23(32)22-20(15-26-30)27-24(28-13-11-25-12-14-28)29(22)16-18-7-3-1-4-8-18;31-23-22-21(17-26-30(23)15-16-32-20-9-5-2-6-10-20)27-24(28-13-11-25-12-14-28)29(22)18-19-7-3-1-4-8-19;31-23-22-21(17-26-30(23)14-11-19-7-3-1-4-8-19)27-24(28-15-12-25-13-16-28)29(22)18-20-9-5-2-6-10-20;1-21-16(24)15-14(11-19-21)20-17(22-9-7-18-8-10-22)23(15)12-13-5-3-2-4-6-13;4*3-2(4,5)1(6)7/h1-10,15,25H,11-14,16-17H2;1-10,17,25H,11-16,18H2;1-10,17,25H,11-16,18H2;2-6,11,18H,7-10,12H2,1H3;4*(H,6,7).

What are the key properties of 3-benzyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-phenacyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)?

3-benzyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-phenacyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2054.00 g/mol, XLogP of 9.48, 22 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-phenacyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-benzyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 157175650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).