benzoyl chloride;tert-butyl (3R)-4-(4-chloropyrido[3,4-d]pyridazin-1-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-(4-phenylpyrido[3,4-d]pyridazin-1-yl)piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;1,4-dichloropyrido[3,4-d]pyridazine;[(3R)-3-methyl-4-(4-phenylpyrido[3,4-d]pyridazin-1-yl)piperazin-1-yl]-phenylmethanone;1-[(2R)-2-methylpiperazin-1-yl]-4-phenylpyrido[3,4-d]pyridazine;phenylboronic acid

C113H126BCl4N25O10 — CID 159572414

About benzoyl chloride;tert-butyl (3R)-4-(4-chloropyrido[3,4-d]pyridazin-1-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-(4-phenylpyrido[3,4-d]pyridazin-1-yl)piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;1,4-dichloropyrido[3,4-d]pyridazine;[(3R)-3-methyl-4-(4-phenylpyrido[3,4-d]pyridazin-1-yl)piperazin-1-yl]-phenylmethanone;1-[(2R)-2-methylpiperazin-1-yl]-4-phenylpyrido[3,4-d]pyridazine;phenylboronic acid

benzoyl chloride;tert-butyl (3R)-4-(4-chloropyrido[3,4-d]pyridazin-1-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-(4-phenylpyrido[3,4-d]pyridazin-1-yl)piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;1,4-dichloropyrido[3,4-d]pyridazine;[(3R)-3-methyl-4-(4-phenylpyrido[3,4-d]pyridazin-1-yl)piperazin-1-yl]-phenylmethanone;1-[(2R)-2-methylpiperazin-1-yl]-4-phenylpyrido[3,4-d]pyridazine;phenylboronic acid (PubChem CID 159572414) has the molecular formula C113H126BCl4N25O10 and a molecular weight of 2147.04 g/mol. Its IUPAC name is benzoyl chloride;tert-butyl (3R)-4-(4-chloropyrido[3,4-d]pyridazin-1-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-(4-phenylpyrido[3,4-d]pyridazin-1-yl)piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;1,4-dichloropyrido[3,4-d]pyridazine;[(3R)-3-methyl-4-(4-phenylpyrido[3,4-d]pyridazin-1-yl)piperazin-1-yl]-phenylmethanone;1-[(2R)-2-methylpiperazin-1-yl]-4-phenylpyrido[3,4-d]pyridazine;phenylboronic acid.

Molecular Properties

• Compound Name: benzoyl chloride;tert-butyl (3R)-4-(4-chloropyrido[3,4-d]pyridazin-1-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-(4-phenylpyrido[3,4-d]pyridazin-1-yl)piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;1,4-dichloropyrido[3,4-d]pyridazine;[(3R)-3-methyl-4-(4-phenylpyrido[3,4-d]pyridazin-1-yl)piperazin-1-yl]-phenylmethanone;1-[(2R)-2-methylpiperazin-1-yl]-4-phenylpyrido[3,4-d]pyridazine;phenylboronic acid
• PubChem CID: 159572414
• Molecular Formula: C113H126BCl4N25O10
• Molecular Weight: 2147.04 g/mol
• Exact Mass: 2143.90
• IUPAC Name: benzoyl chloride;tert-butyl (3R)-4-(4-chloropyrido[3,4-d]pyridazin-1-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-(4-phenylpyrido[3,4-d]pyridazin-1-yl)piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;1,4-dichloropyrido[3,4-d]pyridazine;[(3R)-3-methyl-4-(4-phenylpyrido[3,4-d]pyridazin-1-yl)piperazin-1-yl]-phenylmethanone;1-[(2R)-2-methylpiperazin-1-yl]-4-phenylpyrido[3,4-d]pyridazine;phenylboronic acid
• SMILES: C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1nnc(-c2ccccc2)c2cnccc12.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1nnc(Cl)c2cnccc12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccccc2)c2cnccc12.C[C@@H]1CNCCN1c1nnc(-c2ccccc2)c2cnccc12.Clc1nnc(Cl)c2cnccc12.O=C(Cl)c1ccccc1.OB(O)c1ccccc1
• InChI: InChI=1S/C25H23N5O.C23H27N5O2.C18H19N5.C17H22ClN5O2.C10H20N2O2.C7H3Cl2N3.C7H5ClO.C6H7BO2/c1-18-17-29(25(31)20-10-6-3-7-11-20)14-15-30(18)24-21-12-13-26-16-22(21)23(27-28-24)19-8-4-2-5-9-19;1-16-15-27(22(29)30-23(2,3)4)12-13-28(16)21-18-10-11-24-14-19(18)20(25-26-21)17-8-6-5-7-9-17;1-13-11-20-9-10-23(13)18-15-7-8-19-12-16(15)17(21-22-18)14-5-3-2-4-6-14;1-11-10-22(16(24)25-17(2,3)4)7-8-23(11)15-12-5-6-19-9-13(12)14(18)20-21-15;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;8-6-4-1-2-10-3-5(4)7(9)12-11-6;2*8-7(9)6-4-2-1-3-5-6/h2-13,16,18H,14-15,17H2,1H3;5-11,14,16H,12-13,15H2,1-4H3;2-8,12-13,20H,9-11H2,1H3;5-6,9,11H,7-8,10H2,1-4H3;8,11H,5-7H2,1-4H3;1-3H;1-5H;1-5,8-9H/t18-;16-;13-;11-;8-;;;/m11111.../s1
• InChIKey: MHZIJAHWOJUGGB-ORINKEBQSA-N
• XLogP: 18.77
• TPSA: 396.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 10
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2147.04
LogP ≤ 5	18.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzoyl chloride;tert-butyl (3R)-4-(4-chloropyrido[3,4-d]pyridazin-1-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-(4-phenylpyrido[3,4-d]pyridazin-1-yl)piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;1,4-dichloropyrido[3,4-d]pyridazine;[(3R)-3-methyl-4-(4-phenylpyrido[3,4-d]pyridazin-1-yl)piperazin-1-yl]-phenylmethanone;1-[(2R)-2-methylpiperazin-1-yl]-4-phenylpyrido[3,4-d]pyridazine;phenylboronic acid?

The IUPAC name of benzoyl chloride;tert-butyl (3R)-4-(4-chloropyrido[3,4-d]pyridazin-1-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-(4-phenylpyrido[3,4-d]pyridazin-1-yl)piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;1,4-dichloropyrido[3,4-d]pyridazine;[(3R)-3-methyl-4-(4-phenylpyrido[3,4-d]pyridazin-1-yl)piperazin-1-yl]-phenylmethanone;1-[(2R)-2-methylpiperazin-1-yl]-4-phenylpyrido[3,4-d]pyridazine;phenylboronic acid (CID 159572414) is benzoyl chloride;tert-butyl (3R)-4-(4-chloropyrido[3,4-d]pyridazin-1-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-(4-phenylpyrido[3,4-d]pyridazin-1-yl)piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;1,4-dichloropyrido[3,4-d]pyridazine;[(3R)-3-methyl-4-(4-phenylpyrido[3,4-d]pyridazin-1-yl)piperazin-1-yl]-phenylmethanone;1-[(2R)-2-methylpiperazin-1-yl]-4-phenylpyrido[3,4-d]pyridazine;phenylboronic acid.

What is the SMILES notation for benzoyl chloride;tert-butyl (3R)-4-(4-chloropyrido[3,4-d]pyridazin-1-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-(4-phenylpyrido[3,4-d]pyridazin-1-yl)piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;1,4-dichloropyrido[3,4-d]pyridazine;[(3R)-3-methyl-4-(4-phenylpyrido[3,4-d]pyridazin-1-yl)piperazin-1-yl]-phenylmethanone;1-[(2R)-2-methylpiperazin-1-yl]-4-phenylpyrido[3,4-d]pyridazine;phenylboronic acid?

The canonical SMILES for benzoyl chloride;tert-butyl (3R)-4-(4-chloropyrido[3,4-d]pyridazin-1-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-(4-phenylpyrido[3,4-d]pyridazin-1-yl)piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;1,4-dichloropyrido[3,4-d]pyridazine;[(3R)-3-methyl-4-(4-phenylpyrido[3,4-d]pyridazin-1-yl)piperazin-1-yl]-phenylmethanone;1-[(2R)-2-methylpiperazin-1-yl]-4-phenylpyrido[3,4-d]pyridazine;phenylboronic acid is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1nnc(-c2ccccc2)c2cnccc12.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1nnc(Cl)c2cnccc12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccccc2)c2cnccc12.C[C@@H]1CNCCN1c1nnc(-c2ccccc2)c2cnccc12.Clc1nnc(Cl)c2cnccc12.O=C(Cl)c1ccccc1.OB(O)c1ccccc1.

What is the InChIKey of benzoyl chloride;tert-butyl (3R)-4-(4-chloropyrido[3,4-d]pyridazin-1-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-(4-phenylpyrido[3,4-d]pyridazin-1-yl)piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;1,4-dichloropyrido[3,4-d]pyridazine;[(3R)-3-methyl-4-(4-phenylpyrido[3,4-d]pyridazin-1-yl)piperazin-1-yl]-phenylmethanone;1-[(2R)-2-methylpiperazin-1-yl]-4-phenylpyrido[3,4-d]pyridazine;phenylboronic acid?

The InChIKey is MHZIJAHWOJUGGB-ORINKEBQSA-N. The full InChI is InChI=1S/C25H23N5O.C23H27N5O2.C18H19N5.C17H22ClN5O2.C10H20N2O2.C7H3Cl2N3.C7H5ClO.C6H7BO2/c1-18-17-29(25(31)20-10-6-3-7-11-20)14-15-30(18)24-21-12-13-26-16-22(21)23(27-28-24)19-8-4-2-5-9-19;1-16-15-27(22(29)30-23(2,3)4)12-13-28(16)21-18-10-11-24-14-19(18)20(25-26-21)17-8-6-5-7-9-17;1-13-11-20-9-10-23(13)18-15-7-8-19-12-16(15)17(21-22-18)14-5-3-2-4-6-14;1-11-10-22(16(24)25-17(2,3)4)7-8-23(11)15-12-5-6-19-9-13(12)14(18)20-21-15;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;8-6-4-1-2-10-3-5(4)7(9)12-11-6;2*8-7(9)6-4-2-1-3-5-6/h2-13,16,18H,14-15,17H2,1H3;5-11,14,16H,12-13,15H2,1-4H3;2-8,12-13,20H,9-11H2,1H3;5-6,9,11H,7-8,10H2,1-4H3;8,11H,5-7H2,1-4H3;1-3H;1-5H;1-5,8-9H/t18-;16-;13-;11-;8-;;;/m11111.../s1.

What are the key properties of benzoyl chloride;tert-butyl (3R)-4-(4-chloropyrido[3,4-d]pyridazin-1-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-(4-phenylpyrido[3,4-d]pyridazin-1-yl)piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;1,4-dichloropyrido[3,4-d]pyridazine;[(3R)-3-methyl-4-(4-phenylpyrido[3,4-d]pyridazin-1-yl)piperazin-1-yl]-phenylmethanone;1-[(2R)-2-methylpiperazin-1-yl]-4-phenylpyrido[3,4-d]pyridazine;phenylboronic acid?

benzoyl chloride;tert-butyl (3R)-4-(4-chloropyrido[3,4-d]pyridazin-1-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-(4-phenylpyrido[3,4-d]pyridazin-1-yl)piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;1,4-dichloropyrido[3,4-d]pyridazine;[(3R)-3-methyl-4-(4-phenylpyrido[3,4-d]pyridazin-1-yl)piperazin-1-yl]-phenylmethanone;1-[(2R)-2-methylpiperazin-1-yl]-4-phenylpyrido[3,4-d]pyridazine;phenylboronic acid has a molecular weight of 2147.04 g/mol, XLogP of 18.77, 10 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for benzoyl chloride;tert-butyl (3R)-4-(4-chloropyrido[3,4-d]pyridazin-1-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-(4-phenylpyrido[3,4-d]pyridazin-1-yl)piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;1,4-dichloropyrido[3,4-d]pyridazine;[(3R)-3-methyl-4-(4-phenylpyrido[3,4-d]pyridazin-1-yl)piperazin-1-yl]-phenylmethanone;1-[(2R)-2-methylpiperazin-1-yl]-4-phenylpyrido[3,4-d]pyridazine;phenylboronic acid is sourced from PubChem (CID 159572414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).