[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4-piperazin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine;hydrochloride

C56H73BBrClN12O4 — CID 167628752

About [4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4-piperazin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine;hydrochloride

[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4-piperazin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine;hydrochloride (PubChem CID 167628752) has the molecular formula C56H73BBrClN12O4 and a molecular weight of 1104.45 g/mol. Its IUPAC name is [4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4-piperazin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine;hydrochloride.

Molecular Properties

• Compound Name: [4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4-piperazin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine;hydrochloride
• PubChem CID: 167628752
• Molecular Formula: C56H73BBrClN12O4
• Molecular Weight: 1104.45 g/mol
• Exact Mass: 1102.48
• IUPAC Name: [4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4-piperazin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine;hydrochloride
• SMILES: CC1(C)OB(c2ccc(N3CCNCC3)cc2)OC1(C)C.Cl.O=C(C1CC1)N1CCN(c2ccnn3cc(-c4ccc(N5CCNCC5)cc4)cc23)CC1.O=C(C1CC1)N1CCN(c2ccnn3cc(Br)cc23)CC1
• InChI: InChI=1S/C25H30N6O.C16H25BN2O2.C15H17BrN4O.ClH/c32-25(20-1-2-20)30-15-13-29(14-16-30)23-7-8-27-31-18-21(17-24(23)31)19-3-5-22(6-4-19)28-11-9-26-10-12-28;1-15(2)16(3,4)21-17(20-15)13-5-7-14(8-6-13)19-11-9-18-10-12-19;16-12-9-14-13(3-4-17-20(14)10-12)18-5-7-19(8-6-18)15(21)11-1-2-11;/h3-8,17-18,20,26H,1-2,9-16H2;5-8,18H,9-12H2,1-4H3;3-4,9-11H,1-2,5-8H2;1H
• InChIKey: XUDWKTZHNMVRSZ-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 130.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.45
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4-piperazin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine;hydrochloride?

The IUPAC name of [4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4-piperazin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine;hydrochloride (CID 167628752) is [4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4-piperazin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine;hydrochloride.

What is the SMILES notation for [4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4-piperazin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine;hydrochloride?

The canonical SMILES for [4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4-piperazin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine;hydrochloride is CC1(C)OB(c2ccc(N3CCNCC3)cc2)OC1(C)C.Cl.O=C(C1CC1)N1CCN(c2ccnn3cc(-c4ccc(N5CCNCC5)cc4)cc23)CC1.O=C(C1CC1)N1CCN(c2ccnn3cc(Br)cc23)CC1.

What is the InChIKey of [4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4-piperazin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine;hydrochloride?

The InChIKey is XUDWKTZHNMVRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O.C16H25BN2O2.C15H17BrN4O.ClH/c32-25(20-1-2-20)30-15-13-29(14-16-30)23-7-8-27-31-18-21(17-24(23)31)19-3-5-22(6-4-19)28-11-9-26-10-12-28;1-15(2)16(3,4)21-17(20-15)13-5-7-14(8-6-13)19-11-9-18-10-12-19;16-12-9-14-13(3-4-17-20(14)10-12)18-5-7-19(8-6-18)15(21)11-1-2-11;/h3-8,17-18,20,26H,1-2,9-16H2;5-8,18H,9-12H2,1-4H3;3-4,9-11H,1-2,5-8H2;1H.

What are the key properties of [4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4-piperazin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine;hydrochloride?

[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4-piperazin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine;hydrochloride has a molecular weight of 1104.45 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4-piperazin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine;hydrochloride is sourced from PubChem (CID 167628752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).