3-but-2-ynyl-5-[(2-nitrophenyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-but-2-ynyl-2-piperazin-1-yl-5-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]imidazo[4,5-d]pyridazin-4-one;pentakis(2,2,2-trifluoroacetic acid)

C114H110F21N33O17 — CID 159313676

About 3-but-2-ynyl-5-[(2-nitrophenyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-but-2-ynyl-2-piperazin-1-yl-5-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]imidazo[4,5-d]pyridazin-4-one;pentakis(2,2,2-trifluoroacetic acid)

3-but-2-ynyl-5-[(2-nitrophenyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-but-2-ynyl-2-piperazin-1-yl-5-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]imidazo[4,5-d]pyridazin-4-one;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 159313676) has the molecular formula C114H110F21N33O17 and a molecular weight of 2613.31 g/mol. Its IUPAC name is 3-but-2-ynyl-5-[(2-nitrophenyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-but-2-ynyl-2-piperazin-1-yl-5-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]imidazo[4,5-d]pyridazin-4-one;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-but-2-ynyl-5-[(2-nitrophenyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-but-2-ynyl-2-piperazin-1-yl-5-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]imidazo[4,5-d]pyridazin-4-one;pentakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159313676
• Molecular Formula: C114H110F21N33O17
• Molecular Weight: 2613.31 g/mol
• Exact Mass: 2611.84
• IUPAC Name: 3-but-2-ynyl-5-[(2-nitrophenyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-but-2-ynyl-2-piperazin-1-yl-5-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]imidazo[4,5-d]pyridazin-4-one;pentakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2cnn(Cc3cccc(C#N)c3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3cccc(C(F)(F)F)c3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccccc3C#N)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccccc3C(F)(F)F)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccccc3[N+](=O)[O-])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.O=C(O)C(F)(F)F
• InChI: InChI=1S/2C21H21F3N6O.2C21H21N7O.C20H21N7O3.5C2HF3O2/c1-2-3-9-29-18-17(27-20(29)28-10-7-25-8-11-28)13-26-30(19(18)31)14-15-5-4-6-16(12-15)21(22,23)24;1-2-3-10-29-18-17(27-20(29)28-11-8-25-9-12-28)13-26-30(19(18)31)14-15-6-4-5-7-16(15)21(22,23)24;1-2-3-9-27-19-18(25-21(27)26-10-7-23-8-11-26)14-24-28(20(19)29)15-17-6-4-5-16(12-17)13-22;1-2-3-10-27-19-18(25-21(27)26-11-8-23-9-12-26)14-24-28(20(19)29)15-17-7-5-4-6-16(17)13-22;1-2-3-10-25-18-16(23-20(25)24-11-8-21-9-12-24)13-22-26(19(18)28)14-15-6-4-5-7-17(15)27(29)30;5*3-2(4,5)1(6)7/h4-6,12-13,25H,7-11,14H2,1H3;4-7,13,25H,8-12,14H2,1H3;4-6,12,14,23H,7-11,15H2,1H3;4-7,14,23H,8-12,15H2,1H3;4-7,13,21H,8-12,14H2,1H3;5*(H,6,7)
• InChIKey: LAUGRUXRQODTDY-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 617.12 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 44
• Rotatable Bonds: 21
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2613.31
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	44

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-nitrophenyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-but-2-ynyl-2-piperazin-1-yl-5-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]imidazo[4,5-d]pyridazin-4-one;pentakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-but-2-ynyl-5-[(2-nitrophenyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-but-2-ynyl-2-piperazin-1-yl-5-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]imidazo[4,5-d]pyridazin-4-one;pentakis(2,2,2-trifluoroacetic acid) (CID 159313676) is 3-but-2-ynyl-5-[(2-nitrophenyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-but-2-ynyl-2-piperazin-1-yl-5-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]imidazo[4,5-d]pyridazin-4-one;pentakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-but-2-ynyl-5-[(2-nitrophenyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-but-2-ynyl-2-piperazin-1-yl-5-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]imidazo[4,5-d]pyridazin-4-one;pentakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-but-2-ynyl-5-[(2-nitrophenyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-but-2-ynyl-2-piperazin-1-yl-5-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]imidazo[4,5-d]pyridazin-4-one;pentakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2cnn(Cc3cccc(C#N)c3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3cccc(C(F)(F)F)c3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccccc3C#N)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccccc3C(F)(F)F)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccccc3[N+](=O)[O-])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.O=C(O)C(F)(F)F.

What is the InChIKey of 3-but-2-ynyl-5-[(2-nitrophenyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-but-2-ynyl-2-piperazin-1-yl-5-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]imidazo[4,5-d]pyridazin-4-one;pentakis(2,2,2-trifluoroacetic acid)?

The InChIKey is LAUGRUXRQODTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H21F3N6O.2C21H21N7O.C20H21N7O3.5C2HF3O2/c1-2-3-9-29-18-17(27-20(29)28-10-7-25-8-11-28)13-26-30(19(18)31)14-15-5-4-6-16(12-15)21(22,23)24;1-2-3-10-29-18-17(27-20(29)28-11-8-25-9-12-28)13-26-30(19(18)31)14-15-6-4-5-7-16(15)21(22,23)24;1-2-3-9-27-19-18(25-21(27)26-10-7-23-8-11-26)14-24-28(20(19)29)15-17-6-4-5-16(12-17)13-22;1-2-3-10-27-19-18(25-21(27)26-11-8-23-9-12-26)14-24-28(20(19)29)15-17-7-5-4-6-16(17)13-22;1-2-3-10-25-18-16(23-20(25)24-11-8-21-9-12-24)13-22-26(19(18)28)14-15-6-4-5-7-17(15)27(29)30;5*3-2(4,5)1(6)7/h4-6,12-13,25H,7-11,14H2,1H3;4-7,13,25H,8-12,14H2,1H3;4-6,12,14,23H,7-11,15H2,1H3;4-7,14,23H,8-12,15H2,1H3;4-7,13,21H,8-12,14H2,1H3;5*(H,6,7).

What are the key properties of 3-but-2-ynyl-5-[(2-nitrophenyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-but-2-ynyl-2-piperazin-1-yl-5-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]imidazo[4,5-d]pyridazin-4-one;pentakis(2,2,2-trifluoroacetic acid)?

3-but-2-ynyl-5-[(2-nitrophenyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-but-2-ynyl-2-piperazin-1-yl-5-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]imidazo[4,5-d]pyridazin-4-one;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2613.31 g/mol, XLogP of 10.23, 21 rotatable bonds, 10 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 3-but-2-ynyl-5-[(2-nitrophenyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-but-2-ynyl-2-piperazin-1-yl-5-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]imidazo[4,5-d]pyridazin-4-one;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159313676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).