tert-butyl 4-(4-acetyl-1-but-2-ynyl-5-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;tert-butyl 4-(4-benzoyl-1-but-2-ynyl-5-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-[hydroxy(phenyl)methyl]imidazol-2-yl]piperazine-1-carboxylate;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-5,7-dimethyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid

C114H145F3N24O21 — CID 158873134

About tert-butyl 4-(4-acetyl-1-but-2-ynyl-5-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;tert-butyl 4-(4-benzoyl-1-but-2-ynyl-5-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-[hydroxy(phenyl)methyl]imidazol-2-yl]piperazine-1-carboxylate;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-5,7-dimethyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid

tert-butyl 4-(4-acetyl-1-but-2-ynyl-5-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;tert-butyl 4-(4-benzoyl-1-but-2-ynyl-5-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-[hydroxy(phenyl)methyl]imidazol-2-yl]piperazine-1-carboxylate;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-5,7-dimethyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 158873134) has the molecular formula C114H145F3N24O21 and a molecular weight of 2244.55 g/mol. Its IUPAC name is tert-butyl 4-(4-acetyl-1-but-2-ynyl-5-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;tert-butyl 4-(4-benzoyl-1-but-2-ynyl-5-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-[hydroxy(phenyl)methyl]imidazol-2-yl]piperazine-1-carboxylate;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-5,7-dimethyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 4-(4-acetyl-1-but-2-ynyl-5-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;tert-butyl 4-(4-benzoyl-1-but-2-ynyl-5-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-[hydroxy(phenyl)methyl]imidazol-2-yl]piperazine-1-carboxylate;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-5,7-dimethyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
• PubChem CID: 158873134
• Molecular Formula: C114H145F3N24O21
• Molecular Weight: 2244.55 g/mol
• Exact Mass: 2243.10
• IUPAC Name: tert-butyl 4-(4-acetyl-1-but-2-ynyl-5-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;tert-butyl 4-(4-benzoyl-1-but-2-ynyl-5-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-[hydroxy(phenyl)methyl]imidazol-2-yl]piperazine-1-carboxylate;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-5,7-dimethyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
• SMILES: CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(C(=O)c2ccccc2)c1C(=O)OCC.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(C(C)=O)c1C(=O)OCC.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(C(O)c2ccccc2)c1C(=O)OCC.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2c(-c3ccccc3)n[nH]c(=O)c21.CC#CCn1c(N2CCNCC2)nc2c(C)nn(C)c(=O)c21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H34N4O5.C26H32N4O5.C24H28N6O3.C21H30N4O5.C15H20N6O.C2HF3O2/c2*1-6-8-14-30-21(23(32)34-7-2)20(22(31)19-12-10-9-11-13-19)27-24(30)28-15-17-29(18-16-28)25(33)35-26(3,4)5;1-5-6-12-30-20-19(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;1-7-9-10-25-17(18(27)29-8-2)16(15(3)26)22-19(25)23-11-13-24(14-12-23)20(28)30-21(4,5)6;1-4-5-8-21-13-12(11(2)18-19(3)14(13)22)17-15(21)20-9-6-16-7-10-20;3-2(4,5)1(6)7/h9-13,22,31H,7,14-18H2,1-5H3;9-13H,7,14-18H2,1-5H3;7-11H,12-16H2,1-4H3,(H,27,31);8,10-14H2,1-6H3;16H,6-10H2,1-3H3;(H,6,7)
• InChIKey: DLGAPFBGJXUKBI-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 486.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 39
• Rotatable Bonds: 22
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2244.55
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-acetyl-1-but-2-ynyl-5-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;tert-butyl 4-(4-benzoyl-1-but-2-ynyl-5-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-[hydroxy(phenyl)methyl]imidazol-2-yl]piperazine-1-carboxylate;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-5,7-dimethyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 4-(4-acetyl-1-but-2-ynyl-5-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;tert-butyl 4-(4-benzoyl-1-but-2-ynyl-5-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-[hydroxy(phenyl)methyl]imidazol-2-yl]piperazine-1-carboxylate;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-5,7-dimethyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid (CID 158873134) is tert-butyl 4-(4-acetyl-1-but-2-ynyl-5-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;tert-butyl 4-(4-benzoyl-1-but-2-ynyl-5-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-[hydroxy(phenyl)methyl]imidazol-2-yl]piperazine-1-carboxylate;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-5,7-dimethyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 4-(4-acetyl-1-but-2-ynyl-5-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;tert-butyl 4-(4-benzoyl-1-but-2-ynyl-5-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-[hydroxy(phenyl)methyl]imidazol-2-yl]piperazine-1-carboxylate;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-5,7-dimethyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 4-(4-acetyl-1-but-2-ynyl-5-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;tert-butyl 4-(4-benzoyl-1-but-2-ynyl-5-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-[hydroxy(phenyl)methyl]imidazol-2-yl]piperazine-1-carboxylate;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-5,7-dimethyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(C(=O)c2ccccc2)c1C(=O)OCC.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(C(C)=O)c1C(=O)OCC.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(C(O)c2ccccc2)c1C(=O)OCC.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2c(-c3ccccc3)n[nH]c(=O)c21.CC#CCn1c(N2CCNCC2)nc2c(C)nn(C)c(=O)c21.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 4-(4-acetyl-1-but-2-ynyl-5-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;tert-butyl 4-(4-benzoyl-1-but-2-ynyl-5-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-[hydroxy(phenyl)methyl]imidazol-2-yl]piperazine-1-carboxylate;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-5,7-dimethyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?

The InChIKey is DLGAPFBGJXUKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O5.C26H32N4O5.C24H28N6O3.C21H30N4O5.C15H20N6O.C2HF3O2/c2*1-6-8-14-30-21(23(32)34-7-2)20(22(31)19-12-10-9-11-13-19)27-24(30)28-15-17-29(18-16-28)25(33)35-26(3,4)5;1-5-6-12-30-20-19(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;1-7-9-10-25-17(18(27)29-8-2)16(15(3)26)22-19(25)23-11-13-24(14-12-23)20(28)30-21(4,5)6;1-4-5-8-21-13-12(11(2)18-19(3)14(13)22)17-15(21)20-9-6-16-7-10-20;3-2(4,5)1(6)7/h9-13,22,31H,7,14-18H2,1-5H3;9-13H,7,14-18H2,1-5H3;7-11H,12-16H2,1-4H3,(H,27,31);8,10-14H2,1-6H3;16H,6-10H2,1-3H3;(H,6,7).

What are the key properties of tert-butyl 4-(4-acetyl-1-but-2-ynyl-5-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;tert-butyl 4-(4-benzoyl-1-but-2-ynyl-5-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-[hydroxy(phenyl)methyl]imidazol-2-yl]piperazine-1-carboxylate;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-5,7-dimethyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?

tert-butyl 4-(4-acetyl-1-but-2-ynyl-5-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;tert-butyl 4-(4-benzoyl-1-but-2-ynyl-5-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-[hydroxy(phenyl)methyl]imidazol-2-yl]piperazine-1-carboxylate;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-5,7-dimethyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 2244.55 g/mol, XLogP of 12.31, 22 rotatable bonds, 4 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(4-acetyl-1-but-2-ynyl-5-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;tert-butyl 4-(4-benzoyl-1-but-2-ynyl-5-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-[hydroxy(phenyl)methyl]imidazol-2-yl]piperazine-1-carboxylate;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-5,7-dimethyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158873134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).