1-[2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione

C23H26N6O6 — CID 55825758

About 1-[2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione

1-[2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione (PubChem CID 55825758) has the molecular formula C23H26N6O6 and a molecular weight of 482.50 g/mol. Its IUPAC name is 1-[2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
• PubChem CID: 55825758
• Molecular Formula: C23H26N6O6
• Molecular Weight: 482.50 g/mol
• Exact Mass: 482.19
• IUPAC Name: 1-[2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
• SMILES: Cc1nn(Cc2ccc(C(=O)N3CCN(C(=O)CN4C(=O)CCC4=O)CC3)cc2)c(C)c1[N+](=O)[O-]
• InChI: InChI=1S/C23H26N6O6/c1-15-22(29(34)35)16(2)28(24-15)13-17-3-5-18(6-4-17)23(33)26-11-9-25(10-12-26)21(32)14-27-19(30)7-8-20(27)31/h3-6H,7-14H2,1-2H3
• InChIKey: XRIPZYZHAFRIDY-UHFFFAOYSA-N
• XLogP: 0.89
• TPSA: 138.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.50
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione (CID 55825758) is 1-[2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione is Cc1nn(Cc2ccc(C(=O)N3CCN(C(=O)CN4C(=O)CCC4=O)CC3)cc2)c(C)c1[N+](=O)[O-].

What is the InChIKey of 1-[2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?

The InChIKey is XRIPZYZHAFRIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O6/c1-15-22(29(34)35)16(2)28(24-15)13-17-3-5-18(6-4-17)23(33)26-11-9-25(10-12-26)21(32)14-27-19(30)7-8-20(27)31/h3-6H,7-14H2,1-2H3.

What are the key properties of 1-[2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?

1-[2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione has a molecular weight of 482.50 g/mol, XLogP of 0.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 55825758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).