benzoyl chloride;[(3R)-3-methyl-4-(5-phenylpyrido[2,3-d]pyridazin-8-yl)piperazin-1-yl]-phenylmethanone;8-[(2R)-2-methylpiperazin-1-yl]-5-phenylpyrido[2,3-d]pyridazine

C50H47ClN10O2 — CID 159683480

About benzoyl chloride;[(3R)-3-methyl-4-(5-phenylpyrido[2,3-d]pyridazin-8-yl)piperazin-1-yl]-phenylmethanone;8-[(2R)-2-methylpiperazin-1-yl]-5-phenylpyrido[2,3-d]pyridazine

benzoyl chloride;[(3R)-3-methyl-4-(5-phenylpyrido[2,3-d]pyridazin-8-yl)piperazin-1-yl]-phenylmethanone;8-[(2R)-2-methylpiperazin-1-yl]-5-phenylpyrido[2,3-d]pyridazine (PubChem CID 159683480) has the molecular formula C50H47ClN10O2 and a molecular weight of 855.45 g/mol. Its IUPAC name is benzoyl chloride;[(3R)-3-methyl-4-(5-phenylpyrido[2,3-d]pyridazin-8-yl)piperazin-1-yl]-phenylmethanone;8-[(2R)-2-methylpiperazin-1-yl]-5-phenylpyrido[2,3-d]pyridazine.

Molecular Properties

• Compound Name: benzoyl chloride;[(3R)-3-methyl-4-(5-phenylpyrido[2,3-d]pyridazin-8-yl)piperazin-1-yl]-phenylmethanone;8-[(2R)-2-methylpiperazin-1-yl]-5-phenylpyrido[2,3-d]pyridazine
• PubChem CID: 159683480
• Molecular Formula: C50H47ClN10O2
• Molecular Weight: 855.45 g/mol
• Exact Mass: 854.36
• IUPAC Name: benzoyl chloride;[(3R)-3-methyl-4-(5-phenylpyrido[2,3-d]pyridazin-8-yl)piperazin-1-yl]-phenylmethanone;8-[(2R)-2-methylpiperazin-1-yl]-5-phenylpyrido[2,3-d]pyridazine
• SMILES: C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccccc2)c2cccnc12.C[C@@H]1CNCCN1c1nnc(-c2ccccc2)c2cccnc12.O=C(Cl)c1ccccc1
• InChI: InChI=1S/C25H23N5O.C18H19N5.C7H5ClO/c1-18-17-29(25(31)20-11-6-3-7-12-20)15-16-30(18)24-23-21(13-8-14-26-23)22(27-28-24)19-9-4-2-5-10-19;1-13-12-19-10-11-23(13)18-17-15(8-5-9-20-17)16(21-22-18)14-6-3-2-4-7-14;8-7(9)6-4-2-1-3-5-6/h2-14,18H,15-17H2,1H3;2-9,13,19H,10-12H2,1H3;1-5H/t18-;13-;/m11./s1
• InChIKey: MVMKDNDOUHHTLH-YSKOCPKOSA-N
• XLogP: 8.60
• TPSA: 133.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.45
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzoyl chloride;[(3R)-3-methyl-4-(5-phenylpyrido[2,3-d]pyridazin-8-yl)piperazin-1-yl]-phenylmethanone;8-[(2R)-2-methylpiperazin-1-yl]-5-phenylpyrido[2,3-d]pyridazine?

The IUPAC name of benzoyl chloride;[(3R)-3-methyl-4-(5-phenylpyrido[2,3-d]pyridazin-8-yl)piperazin-1-yl]-phenylmethanone;8-[(2R)-2-methylpiperazin-1-yl]-5-phenylpyrido[2,3-d]pyridazine (CID 159683480) is benzoyl chloride;[(3R)-3-methyl-4-(5-phenylpyrido[2,3-d]pyridazin-8-yl)piperazin-1-yl]-phenylmethanone;8-[(2R)-2-methylpiperazin-1-yl]-5-phenylpyrido[2,3-d]pyridazine.

What is the SMILES notation for benzoyl chloride;[(3R)-3-methyl-4-(5-phenylpyrido[2,3-d]pyridazin-8-yl)piperazin-1-yl]-phenylmethanone;8-[(2R)-2-methylpiperazin-1-yl]-5-phenylpyrido[2,3-d]pyridazine?

The canonical SMILES for benzoyl chloride;[(3R)-3-methyl-4-(5-phenylpyrido[2,3-d]pyridazin-8-yl)piperazin-1-yl]-phenylmethanone;8-[(2R)-2-methylpiperazin-1-yl]-5-phenylpyrido[2,3-d]pyridazine is C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccccc2)c2cccnc12.C[C@@H]1CNCCN1c1nnc(-c2ccccc2)c2cccnc12.O=C(Cl)c1ccccc1.

What is the InChIKey of benzoyl chloride;[(3R)-3-methyl-4-(5-phenylpyrido[2,3-d]pyridazin-8-yl)piperazin-1-yl]-phenylmethanone;8-[(2R)-2-methylpiperazin-1-yl]-5-phenylpyrido[2,3-d]pyridazine?

The InChIKey is MVMKDNDOUHHTLH-YSKOCPKOSA-N. The full InChI is InChI=1S/C25H23N5O.C18H19N5.C7H5ClO/c1-18-17-29(25(31)20-11-6-3-7-12-20)15-16-30(18)24-23-21(13-8-14-26-23)22(27-28-24)19-9-4-2-5-10-19;1-13-12-19-10-11-23(13)18-17-15(8-5-9-20-17)16(21-22-18)14-6-3-2-4-7-14;8-7(9)6-4-2-1-3-5-6/h2-14,18H,15-17H2,1H3;2-9,13,19H,10-12H2,1H3;1-5H/t18-;13-;/m11./s1.

What are the key properties of benzoyl chloride;[(3R)-3-methyl-4-(5-phenylpyrido[2,3-d]pyridazin-8-yl)piperazin-1-yl]-phenylmethanone;8-[(2R)-2-methylpiperazin-1-yl]-5-phenylpyrido[2,3-d]pyridazine?

benzoyl chloride;[(3R)-3-methyl-4-(5-phenylpyrido[2,3-d]pyridazin-8-yl)piperazin-1-yl]-phenylmethanone;8-[(2R)-2-methylpiperazin-1-yl]-5-phenylpyrido[2,3-d]pyridazine has a molecular weight of 855.45 g/mol, XLogP of 8.60, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzoyl chloride;[(3R)-3-methyl-4-(5-phenylpyrido[2,3-d]pyridazin-8-yl)piperazin-1-yl]-phenylmethanone;8-[(2R)-2-methylpiperazin-1-yl]-5-phenylpyrido[2,3-d]pyridazine is sourced from PubChem (CID 159683480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).