2-[(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-but-2-enyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-3-pent-2-enyl-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)

C74H85F12N25O12 — CID 159055259

About 2-[(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-but-2-enyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-3-pent-2-enyl-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)

2-[(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-but-2-enyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-3-pent-2-enyl-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 159055259) has the molecular formula C74H85F12N25O12 and a molecular weight of 1744.63 g/mol. Its IUPAC name is 2-[(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-but-2-enyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-3-pent-2-enyl-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: 2-[(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-but-2-enyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-3-pent-2-enyl-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: 159055259
• Molecular Formula: C74H85F12N25O12
• Molecular Weight: 1744.63 g/mol
• Exact Mass: 1743.66
• IUPAC Name: 2-[(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-but-2-enyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-3-pent-2-enyl-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.CCC=CCn1c(N2CCNCC2)nc2cnn(C)c(=O)c21.N#Cc1ccccc1Cn1ncc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1=O.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/C24H23N7O.C15H22N6O.C14H20N6O.C13H16N6O.4C2HF3O2/c25-14-19-8-4-5-9-20(19)17-31-23(32)22-21(15-27-31)28-24(29-12-10-26-11-13-29)30(22)16-18-6-2-1-3-7-18;1-3-4-5-8-21-13-12(11-17-19(2)14(13)22)18-15(21)20-9-6-16-7-10-20;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/h1-9,15,26H,10-13,16-17H2;4-5,11,16H,3,6-10H2,1-2H3;3-4,10,15H,5-9H2,1-2H3;1,9,14H,4-8H2,2H3;4*(H,6,7)
• InChIKey: NVYHPNPMIZUWRJ-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 444.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 14
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1744.63
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

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 2-[(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-but-2-enyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-3-pent-2-enyl-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 2-[(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-but-2-enyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-3-pent-2-enyl-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 159055259) is 2-[(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-but-2-enyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-3-pent-2-enyl-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 2-[(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-but-2-enyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-3-pent-2-enyl-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 2-[(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-but-2-enyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-3-pent-2-enyl-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.CCC=CCn1c(N2CCNCC2)nc2cnn(C)c(=O)c21.N#Cc1ccccc1Cn1ncc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1=O.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 2-[(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-but-2-enyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-3-pent-2-enyl-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 NVYHPNPMIZUWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O.C15H22N6O.C14H20N6O.C13H16N6O.4C2HF3O2/c25-14-19-8-4-5-9-20(19)17-31-23(32)22-21(15-27-31)28-24(29-12-10-26-11-13-29)30(22)16-18-6-2-1-3-7-18;1-3-4-5-8-21-13-12(11-17-19(2)14(13)22)18-15(21)20-9-6-16-7-10-20;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/h1-9,15,26H,10-13,16-17H2;4-5,11,16H,3,6-10H2,1-2H3;3-4,10,15H,5-9H2,1-2H3;1,9,14H,4-8H2,2H3;4*(H,6,7).

What are the key properties of 2-[(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-but-2-enyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-3-pent-2-enyl-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)?

2-[(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-but-2-enyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-3-pent-2-enyl-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 1744.63 g/mol, XLogP of 4.30, 14 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-but-2-enyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-3-pent-2-enyl-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 159055259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).