3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)benzonitrile;3-but-2-enyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-2-piperazin-1-yl-3-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)

C83H87F12N25O14 — CID 159516918

About 3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)benzonitrile;3-but-2-enyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-2-piperazin-1-yl-3-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)

3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)benzonitrile;3-but-2-enyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-2-piperazin-1-yl-3-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 159516918) has the molecular formula C83H87F12N25O14 and a molecular weight of 1886.75 g/mol. Its IUPAC name is 3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)benzonitrile;3-but-2-enyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-2-piperazin-1-yl-3-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)benzonitrile;3-but-2-enyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-2-piperazin-1-yl-3-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159516918
• Molecular Formula: C83H87F12N25O14
• Molecular Weight: 1886.75 g/mol
• Exact Mass: 1885.67
• IUPAC Name: 3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)benzonitrile;3-but-2-enyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-2-piperazin-1-yl-3-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: C#CCn1c(N2CCNCC2)nc2cnn(C)c(=O)c21.CC=CCn1c(N2CCNCC2)nc2cnn(C)c(=O)c21.COc1cccc(C(=O)Cn2ncc3nc(N4CCNCC4)n(Cc4ccccc4)c3c2=O)c1.N#Cc1cccc(-n2ncc3nc(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
• InChI: InChI=1S/C25H26N6O3.C23H21N7O.C14H20N6O.C13H16N6O.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;24-14-18-7-4-8-19(13-18)30-22(31)21-20(15-26-30)27-23(28-11-9-25-10-12-28)29(21)16-17-5-2-1-3-6-17;1-3-4-7-20-12-11(10-16-18(2)13(12)21)17-14(20)19-8-5-15-6-9-19;1-3-6-19-11-10(9-15-17(2)12(11)20)16-13(19)18-7-4-14-5-8-18;4*3-2(4,5)1(6)7/h2-9,14-15,26H,10-13,16-17H2,1H3;1-8,13,15,25H,9-12,16H2;3-4,10,15H,5-9H2,1-2H3;1,9,14H,4-8H2,2H3;4*(H,6,7)
• InChIKey: SHPCHHDBUVLAEY-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 471.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 16
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1886.75
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)benzonitrile;3-but-2-enyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-2-piperazin-1-yl-3-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)benzonitrile;3-but-2-enyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-2-piperazin-1-yl-3-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid) (CID 159516918) is 3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)benzonitrile;3-but-2-enyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-2-piperazin-1-yl-3-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)benzonitrile;3-but-2-enyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-2-piperazin-1-yl-3-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)benzonitrile;3-but-2-enyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-2-piperazin-1-yl-3-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid) is C#CCn1c(N2CCNCC2)nc2cnn(C)c(=O)c21.CC=CCn1c(N2CCNCC2)nc2cnn(C)c(=O)c21.COc1cccc(C(=O)Cn2ncc3nc(N4CCNCC4)n(Cc4ccccc4)c3c2=O)c1.N#Cc1cccc(-n2ncc3nc(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.

What is the InChIKey of 3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)benzonitrile;3-but-2-enyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-2-piperazin-1-yl-3-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is SHPCHHDBUVLAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3.C23H21N7O.C14H20N6O.C13H16N6O.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;24-14-18-7-4-8-19(13-18)30-22(31)21-20(15-26-30)27-23(28-11-9-25-10-12-28)29(21)16-17-5-2-1-3-6-17;1-3-4-7-20-12-11(10-16-18(2)13(12)21)17-14(20)19-8-5-15-6-9-19;1-3-6-19-11-10(9-15-17(2)12(11)20)16-13(19)18-7-4-14-5-8-18;4*3-2(4,5)1(6)7/h2-9,14-15,26H,10-13,16-17H2,1H3;1-8,13,15,25H,9-12,16H2;3-4,10,15H,5-9H2,1-2H3;1,9,14H,4-8H2,2H3;4*(H,6,7).

What are the key properties of 3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)benzonitrile;3-but-2-enyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-2-piperazin-1-yl-3-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)?

3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)benzonitrile;3-but-2-enyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-2-piperazin-1-yl-3-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1886.75 g/mol, XLogP of 5.68, 16 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)benzonitrile;3-but-2-enyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-2-piperazin-1-yl-3-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159516918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).