1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-2-methylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-methyl-4-pyrazol-1-ylphenyl)ethane-1,2-dione;1H-pyrazole

C48H49BrN8O6 — CID 158791481

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-2-methylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-methyl-4-pyrazol-1-ylphenyl)ethane-1,2-dione;1H-pyrazole

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-2-methylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-methyl-4-pyrazol-1-ylphenyl)ethane-1,2-dione;1H-pyrazole (PubChem CID 158791481) has the molecular formula C48H49BrN8O6 and a molecular weight of 913.87 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-2-methylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-methyl-4-pyrazol-1-ylphenyl)ethane-1,2-dione;1H-pyrazole.

Molecular Properties

• Compound Name: 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-2-methylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-methyl-4-pyrazol-1-ylphenyl)ethane-1,2-dione;1H-pyrazole
• PubChem CID: 158791481
• Molecular Formula: C48H49BrN8O6
• Molecular Weight: 913.87 g/mol
• Exact Mass: 912.30
• IUPAC Name: 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-2-methylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-methyl-4-pyrazol-1-ylphenyl)ethane-1,2-dione;1H-pyrazole
• SMILES: Cc1cc(-n2cccn2)ccc1C(=O)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C.Cc1cc(Br)ccc1C(=O)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C.c1cn[nH]c1
• InChI: InChI=1S/C24H24N4O3.C21H21BrN2O3.C3H4N2/c1-17-15-20(28-12-6-11-25-28)9-10-21(17)22(29)24(31)27-14-13-26(16-18(27)2)23(30)19-7-4-3-5-8-19;1-14-12-17(22)8-9-18(14)19(25)21(27)24-11-10-23(13-15(24)2)20(26)16-6-4-3-5-7-16;1-2-4-5-3-1/h3-12,15,18H,13-14,16H2,1-2H3;3-9,12,15H,10-11,13H2,1-2H3;1-3H,(H,4,5)/t18-;15-;/m11./s1
• InChIKey: ISIFRHPNQAUDKM-QJOWLGEGSA-N
• XLogP: 6.46
• TPSA: 161.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.87
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-2-methylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-methyl-4-pyrazol-1-ylphenyl)ethane-1,2-dione;1H-pyrazole?

The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-2-methylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-methyl-4-pyrazol-1-ylphenyl)ethane-1,2-dione;1H-pyrazole (CID 158791481) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-2-methylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-methyl-4-pyrazol-1-ylphenyl)ethane-1,2-dione;1H-pyrazole.

What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-2-methylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-methyl-4-pyrazol-1-ylphenyl)ethane-1,2-dione;1H-pyrazole?

The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-2-methylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-methyl-4-pyrazol-1-ylphenyl)ethane-1,2-dione;1H-pyrazole is Cc1cc(-n2cccn2)ccc1C(=O)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C.Cc1cc(Br)ccc1C(=O)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C.c1cn[nH]c1.

What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-2-methylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-methyl-4-pyrazol-1-ylphenyl)ethane-1,2-dione;1H-pyrazole?

The InChIKey is ISIFRHPNQAUDKM-QJOWLGEGSA-N. The full InChI is InChI=1S/C24H24N4O3.C21H21BrN2O3.C3H4N2/c1-17-15-20(28-12-6-11-25-28)9-10-21(17)22(29)24(31)27-14-13-26(16-18(27)2)23(30)19-7-4-3-5-8-19;1-14-12-17(22)8-9-18(14)19(25)21(27)24-11-10-23(13-15(24)2)20(26)16-6-4-3-5-7-16;1-2-4-5-3-1/h3-12,15,18H,13-14,16H2,1-2H3;3-9,12,15H,10-11,13H2,1-2H3;1-3H,(H,4,5)/t18-;15-;/m11./s1.

What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-2-methylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-methyl-4-pyrazol-1-ylphenyl)ethane-1,2-dione;1H-pyrazole?

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-2-methylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-methyl-4-pyrazol-1-ylphenyl)ethane-1,2-dione;1H-pyrazole has a molecular weight of 913.87 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-2-methylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-methyl-4-pyrazol-1-ylphenyl)ethane-1,2-dione;1H-pyrazole is sourced from PubChem (CID 158791481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).