1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-bromo-7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione

C24H21BrN6O3 — CID 67478548

About 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-bromo-7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione

1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-bromo-7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (PubChem CID 67478548) has the molecular formula C24H21BrN6O3 and a molecular weight of 521.38 g/mol. Its IUPAC name is 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-bromo-7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-bromo-7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
• PubChem CID: 67478548
• Molecular Formula: C24H21BrN6O3
• Molecular Weight: 521.38 g/mol
• Exact Mass: 520.09
• IUPAC Name: 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-bromo-7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
• SMILES: CC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-n3cccn3)ncc(Br)c12
• InChI: InChI=1S/C24H21BrN6O3/c1-15-14-29(23(33)16-6-3-2-4-7-16)10-11-30(15)24(34)21(32)17-12-26-20-19(17)18(25)13-27-22(20)31-9-5-8-28-31/h2-9,12-13,15,26H,10-11,14H2,1H3
• InChIKey: IVHRUBCXOPENRX-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 104.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.38
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-bromo-7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?

The IUPAC name of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-bromo-7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (CID 67478548) is 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-bromo-7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.

What is the SMILES notation for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-bromo-7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?

The canonical SMILES for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-bromo-7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is CC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-n3cccn3)ncc(Br)c12.

What is the InChIKey of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-bromo-7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?

The InChIKey is IVHRUBCXOPENRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN6O3/c1-15-14-29(23(33)16-6-3-2-4-7-16)10-11-30(15)24(34)21(32)17-12-26-20-19(17)18(25)13-27-22(20)31-9-5-8-28-31/h2-9,12-13,15,26H,10-11,14H2,1H3.

What are the key properties of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-bromo-7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?

1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-bromo-7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 521.38 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-bromo-7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 67478548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).