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

C121H121F15N28O21 — CID 159472509

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

3-but-2-ynyl-5-[(2-nitrophenyl)methyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;methyl 3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate;methyl 4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 159472509) has the molecular formula C121H121F15N28O21 and a molecular weight of 2588.44 g/mol. Its IUPAC name is 3-but-2-ynyl-5-[(2-nitrophenyl)methyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;methyl 3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate;methyl 4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-but-2-ynyl-5-[(2-nitrophenyl)methyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;methyl 3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate;methyl 4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate;pentakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159472509
• Molecular Formula: C121H121F15N28O21
• Molecular Weight: 2588.44 g/mol
• Exact Mass: 2586.90
• IUPAC Name: 3-but-2-ynyl-5-[(2-nitrophenyl)methyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;methyl 3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate;methyl 4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate;pentakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2cnn(Cc3ccc(C#N)cc3)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2cnn(Cc3ccc(C(=O)OC)cc3)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2cnn(Cc3cccc(C#N)c3)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2cnn(Cc3cccc(C(=O)OC)c3)c(=O)c21.CC#CCn1c(N2CCCCC2)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/2C23H25N5O3.2C22H22N6O.C21H22N6O3.5C2HF3O2/c1-3-4-14-27-20-19(25-23(27)26-12-6-5-7-13-26)15-24-28(21(20)29)16-17-8-10-18(11-9-17)22(30)31-2;1-3-4-13-27-20-19(25-23(27)26-11-6-5-7-12-26)15-24-28(21(20)29)16-17-9-8-10-18(14-17)22(30)31-2;1-2-3-13-27-20-19(25-22(27)26-11-5-4-6-12-26)15-24-28(21(20)29)16-18-9-7-17(14-23)8-10-18;1-2-3-12-27-20-19(25-22(27)26-10-5-4-6-11-26)15-24-28(21(20)29)16-18-9-7-8-17(13-18)14-23;1-2-3-13-25-19-17(23-21(25)24-11-7-4-8-12-24)14-22-26(20(19)28)15-16-9-5-6-10-18(16)27(29)30;5*3-2(4,5)1(6)7/h8-11,15H,5-7,12-14,16H2,1-2H3;8-10,14-15H,5-7,11-13,16H2,1-2H3;7-10,15H,4-6,11-13,16H2,1H3;7-9,13,15H,4-6,10-12,16H2,1H3;5-6,9-10,14H,4,7-8,11-13,15H2,1H3;5*(H,6,7)
• InChIKey: NVXJPKVVYIYDOY-UHFFFAOYSA-N
• XLogP: 15.67
• TPSA: 609.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 43
• Rotatable Bonds: 23
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2588.44
LogP ≤ 5	15.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	43

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-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;methyl 3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate;methyl 4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate;pentakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-but-2-ynyl-5-[(2-nitrophenyl)methyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;methyl 3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate;methyl 4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate;pentakis(2,2,2-trifluoroacetic acid) (CID 159472509) is 3-but-2-ynyl-5-[(2-nitrophenyl)methyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;methyl 3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate;methyl 4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate;pentakis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 3-but-2-ynyl-5-[(2-nitrophenyl)methyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;methyl 3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate;methyl 4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate;pentakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2cnn(Cc3ccc(C#N)cc3)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2cnn(Cc3ccc(C(=O)OC)cc3)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2cnn(Cc3cccc(C#N)c3)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2cnn(Cc3cccc(C(=O)OC)c3)c(=O)c21.CC#CCn1c(N2CCCCC2)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-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;methyl 3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate;methyl 4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate;pentakis(2,2,2-trifluoroacetic acid)?

The InChIKey is NVXJPKVVYIYDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H25N5O3.2C22H22N6O.C21H22N6O3.5C2HF3O2/c1-3-4-14-27-20-19(25-23(27)26-12-6-5-7-13-26)15-24-28(21(20)29)16-17-8-10-18(11-9-17)22(30)31-2;1-3-4-13-27-20-19(25-23(27)26-11-6-5-7-12-26)15-24-28(21(20)29)16-17-9-8-10-18(14-17)22(30)31-2;1-2-3-13-27-20-19(25-22(27)26-11-5-4-6-12-26)15-24-28(21(20)29)16-18-9-7-17(14-23)8-10-18;1-2-3-12-27-20-19(25-22(27)26-10-5-4-6-11-26)15-24-28(21(20)29)16-18-9-7-8-17(13-18)14-23;1-2-3-13-25-19-17(23-21(25)24-11-7-4-8-12-24)14-22-26(20(19)28)15-16-9-5-6-10-18(16)27(29)30;5*3-2(4,5)1(6)7/h8-11,15H,5-7,12-14,16H2,1-2H3;8-10,14-15H,5-7,11-13,16H2,1-2H3;7-10,15H,4-6,11-13,16H2,1H3;7-9,13,15H,4-6,10-12,16H2,1H3;5-6,9-10,14H,4,7-8,11-13,15H2,1H3;5*(H,6,7).

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

3-but-2-ynyl-5-[(2-nitrophenyl)methyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;methyl 3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate;methyl 4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2588.44 g/mol, XLogP of 15.67, 23 rotatable bonds, 5 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 3-but-2-ynyl-5-[(2-nitrophenyl)methyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;methyl 3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate;methyl 4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159472509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).