4-boronobenzoic acid;6-chloroimidazo[1,2-b]pyridazine;4-imidazo[1,2-b]pyridazin-6-ylbenzoic acid;[4-(3-iodoimidazo[1,2-b]pyridazin-6-yl)phenyl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine

C49H50BClIN13O7 — CID 158961728

About 4-boronobenzoic acid;6-chloroimidazo[1,2-b]pyridazine;4-imidazo[1,2-b]pyridazin-6-ylbenzoic acid;[4-(3-iodoimidazo[1,2-b]pyridazin-6-yl)phenyl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine

4-boronobenzoic acid;6-chloroimidazo[1,2-b]pyridazine;4-imidazo[1,2-b]pyridazin-6-ylbenzoic acid;[4-(3-iodoimidazo[1,2-b]pyridazin-6-yl)phenyl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine (PubChem CID 158961728) has the molecular formula C49H50BClIN13O7 and a molecular weight of 1106.19 g/mol. Its IUPAC name is 4-boronobenzoic acid;6-chloroimidazo[1,2-b]pyridazine;4-imidazo[1,2-b]pyridazin-6-ylbenzoic acid;[4-(3-iodoimidazo[1,2-b]pyridazin-6-yl)phenyl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine.

Molecular Properties

• Compound Name: 4-boronobenzoic acid;6-chloroimidazo[1,2-b]pyridazine;4-imidazo[1,2-b]pyridazin-6-ylbenzoic acid;[4-(3-iodoimidazo[1,2-b]pyridazin-6-yl)phenyl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine
• PubChem CID: 158961728
• Molecular Formula: C49H50BClIN13O7
• Molecular Weight: 1106.19 g/mol
• Exact Mass: 1105.28
• IUPAC Name: 4-boronobenzoic acid;6-chloroimidazo[1,2-b]pyridazine;4-imidazo[1,2-b]pyridazin-6-ylbenzoic acid;[4-(3-iodoimidazo[1,2-b]pyridazin-6-yl)phenyl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine
• SMILES: CN1CCN(C(=O)c2ccc(-c3ccc4ncc(I)n4n3)cc2)CC1.CN1CCNCC1.Clc1ccc2nccn2n1.O=C(O)c1ccc(-c2ccc3nccn3n2)cc1.O=C(O)c1ccc(B(O)O)cc1
• InChI: InChI=1S/C18H18IN5O.C13H9N3O2.C7H7BO4.C6H4ClN3.C5H12N2/c1-22-8-10-23(11-9-22)18(25)14-4-2-13(3-5-14)15-6-7-17-20-12-16(19)24(17)21-15;17-13(18)10-3-1-9(2-4-10)11-5-6-12-14-7-8-16(12)15-11;9-7(10)5-1-3-6(4-2-5)8(11)12;7-5-1-2-6-8-3-4-10(6)9-5;1-7-4-2-6-3-5-7/h2-7,12H,8-11H2,1H3;1-8H,(H,17,18);1-4,11-12H,(H,9,10);1-4H;6H,2-5H2,1H3
• InChIKey: JMRZQDXUGOVADF-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 244.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1106.19
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-boronobenzoic acid;6-chloroimidazo[1,2-b]pyridazine;4-imidazo[1,2-b]pyridazin-6-ylbenzoic acid;[4-(3-iodoimidazo[1,2-b]pyridazin-6-yl)phenyl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine?

The IUPAC name of 4-boronobenzoic acid;6-chloroimidazo[1,2-b]pyridazine;4-imidazo[1,2-b]pyridazin-6-ylbenzoic acid;[4-(3-iodoimidazo[1,2-b]pyridazin-6-yl)phenyl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine (CID 158961728) is 4-boronobenzoic acid;6-chloroimidazo[1,2-b]pyridazine;4-imidazo[1,2-b]pyridazin-6-ylbenzoic acid;[4-(3-iodoimidazo[1,2-b]pyridazin-6-yl)phenyl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine.

What is the SMILES notation for 4-boronobenzoic acid;6-chloroimidazo[1,2-b]pyridazine;4-imidazo[1,2-b]pyridazin-6-ylbenzoic acid;[4-(3-iodoimidazo[1,2-b]pyridazin-6-yl)phenyl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine?

The canonical SMILES for 4-boronobenzoic acid;6-chloroimidazo[1,2-b]pyridazine;4-imidazo[1,2-b]pyridazin-6-ylbenzoic acid;[4-(3-iodoimidazo[1,2-b]pyridazin-6-yl)phenyl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine is CN1CCN(C(=O)c2ccc(-c3ccc4ncc(I)n4n3)cc2)CC1.CN1CCNCC1.Clc1ccc2nccn2n1.O=C(O)c1ccc(-c2ccc3nccn3n2)cc1.O=C(O)c1ccc(B(O)O)cc1.

What is the InChIKey of 4-boronobenzoic acid;6-chloroimidazo[1,2-b]pyridazine;4-imidazo[1,2-b]pyridazin-6-ylbenzoic acid;[4-(3-iodoimidazo[1,2-b]pyridazin-6-yl)phenyl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine?

The InChIKey is JMRZQDXUGOVADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18IN5O.C13H9N3O2.C7H7BO4.C6H4ClN3.C5H12N2/c1-22-8-10-23(11-9-22)18(25)14-4-2-13(3-5-14)15-6-7-17-20-12-16(19)24(17)21-15;17-13(18)10-3-1-9(2-4-10)11-5-6-12-14-7-8-16(12)15-11;9-7(10)5-1-3-6(4-2-5)8(11)12;7-5-1-2-6-8-3-4-10(6)9-5;1-7-4-2-6-3-5-7/h2-7,12H,8-11H2,1H3;1-8H,(H,17,18);1-4,11-12H,(H,9,10);1-4H;6H,2-5H2,1H3.

What are the key properties of 4-boronobenzoic acid;6-chloroimidazo[1,2-b]pyridazine;4-imidazo[1,2-b]pyridazin-6-ylbenzoic acid;[4-(3-iodoimidazo[1,2-b]pyridazin-6-yl)phenyl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine?

4-boronobenzoic acid;6-chloroimidazo[1,2-b]pyridazine;4-imidazo[1,2-b]pyridazin-6-ylbenzoic acid;[4-(3-iodoimidazo[1,2-b]pyridazin-6-yl)phenyl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine has a molecular weight of 1106.19 g/mol, XLogP of 4.45, 6 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-boronobenzoic acid;6-chloroimidazo[1,2-b]pyridazine;4-imidazo[1,2-b]pyridazin-6-ylbenzoic acid;[4-(3-iodoimidazo[1,2-b]pyridazin-6-yl)phenyl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine is sourced from PubChem (CID 158961728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).