tert-butyl 4-(1-but-2-ynyl-7-oxo-4-phenyl-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetic acid;1-but-2-ynyl-4-phenyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tris(2,2,2-trifluoroacetic acid)

C90H95F9N24O14 — CID 157338188

About tert-butyl 4-(1-but-2-ynyl-7-oxo-4-phenyl-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetic acid;1-but-2-ynyl-4-phenyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tris(2,2,2-trifluoroacetic acid)

tert-butyl 4-(1-but-2-ynyl-7-oxo-4-phenyl-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetic acid;1-but-2-ynyl-4-phenyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tris(2,2,2-trifluoroacetic acid) (PubChem CID 157338188) has the molecular formula C90H95F9N24O14 and a molecular weight of 1907.89 g/mol. Its IUPAC name is tert-butyl 4-(1-but-2-ynyl-7-oxo-4-phenyl-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetic acid;1-but-2-ynyl-4-phenyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: tert-butyl 4-(1-but-2-ynyl-7-oxo-4-phenyl-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetic acid;1-but-2-ynyl-4-phenyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 157338188
• Molecular Formula: C90H95F9N24O14
• Molecular Weight: 1907.89 g/mol
• Exact Mass: 1906.73
• IUPAC Name: tert-butyl 4-(1-but-2-ynyl-7-oxo-4-phenyl-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetic acid;1-but-2-ynyl-4-phenyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tris(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2c(-c3ccccc3)n[nH]c(=O)c21.CC#CCn1c(N2CCNCC2)nc2c(-c3ccccc3)n[nH]c(=O)c21.CC#CCn1c(N2CCNCC2)nc2c(-c3ccccc3)nn(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2c(-c3ccccc3)nn(CC(=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
• InChI: InChI=1S/C24H28N6O3.C21H22N6O3.C20H22N6O.C19H20N6O.3C2HF3O2/c1-5-6-12-30-20-19(18(26-27-21(20)31)17-10-8-7-9-11-17)25-22(30)28-13-15-29(16-14-28)23(32)33-24(2,3)4;1-2-3-11-26-19-18(23-21(26)25-12-9-22-10-13-25)17(15-7-5-4-6-8-15)24-27(20(19)30)14-16(28)29;1-3-4-12-26-18-17(22-20(26)25-13-10-21-11-14-25)16(23-24(2)19(18)27)15-8-6-5-7-9-15;1-2-3-11-25-17-16(21-19(25)24-12-9-20-10-13-24)15(22-23-18(17)26)14-7-5-4-6-8-14;3*3-2(4,5)1(6)7/h7-11H,12-16H2,1-4H3,(H,27,31);4-8,22H,9-14H2,1H3,(H,28,29);5-9,21H,10-14H2,1-2H3;4-8,20H,9-13H2,1H3,(H,23,26);3*(H,6,7)
• InChIKey: HVORYNJQAAJSBB-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 460.35 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 14
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1907.89
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-but-2-ynyl-7-oxo-4-phenyl-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetic acid;1-but-2-ynyl-4-phenyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of tert-butyl 4-(1-but-2-ynyl-7-oxo-4-phenyl-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetic acid;1-but-2-ynyl-4-phenyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tris(2,2,2-trifluoroacetic acid) (CID 157338188) is tert-butyl 4-(1-but-2-ynyl-7-oxo-4-phenyl-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetic acid;1-but-2-ynyl-4-phenyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for tert-butyl 4-(1-but-2-ynyl-7-oxo-4-phenyl-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetic acid;1-but-2-ynyl-4-phenyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for tert-butyl 4-(1-but-2-ynyl-7-oxo-4-phenyl-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetic acid;1-but-2-ynyl-4-phenyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tris(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2c(-c3ccccc3)n[nH]c(=O)c21.CC#CCn1c(N2CCNCC2)nc2c(-c3ccccc3)n[nH]c(=O)c21.CC#CCn1c(N2CCNCC2)nc2c(-c3ccccc3)nn(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2c(-c3ccccc3)nn(CC(=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.

What is the InChIKey of tert-butyl 4-(1-but-2-ynyl-7-oxo-4-phenyl-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetic acid;1-but-2-ynyl-4-phenyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is HVORYNJQAAJSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3.C21H22N6O3.C20H22N6O.C19H20N6O.3C2HF3O2/c1-5-6-12-30-20-19(18(26-27-21(20)31)17-10-8-7-9-11-17)25-22(30)28-13-15-29(16-14-28)23(32)33-24(2,3)4;1-2-3-11-26-19-18(23-21(26)25-12-9-22-10-13-25)17(15-7-5-4-6-8-15)24-27(20(19)30)14-16(28)29;1-3-4-12-26-18-17(22-20(26)25-13-10-21-11-14-25)16(23-24(2)19(18)27)15-8-6-5-7-9-15;1-2-3-11-25-17-16(21-19(25)24-12-9-20-10-13-24)15(22-23-18(17)26)14-7-5-4-6-8-14;3*3-2(4,5)1(6)7/h7-11H,12-16H2,1-4H3,(H,27,31);4-8,22H,9-14H2,1H3,(H,28,29);5-9,21H,10-14H2,1-2H3;4-8,20H,9-13H2,1H3,(H,23,26);3*(H,6,7).

What are the key properties of tert-butyl 4-(1-but-2-ynyl-7-oxo-4-phenyl-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetic acid;1-but-2-ynyl-4-phenyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tris(2,2,2-trifluoroacetic acid)?

tert-butyl 4-(1-but-2-ynyl-7-oxo-4-phenyl-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetic acid;1-but-2-ynyl-4-phenyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 1907.89 g/mol, XLogP of 7.99, 14 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(1-but-2-ynyl-7-oxo-4-phenyl-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetic acid;1-but-2-ynyl-4-phenyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 157338188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).