N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide

C28H23N5O6 — CID 23767971

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide (PubChem CID 23767971) has the molecular formula C28H23N5O6 and a molecular weight of 525.52 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide
• PubChem CID: 23767971
• Molecular Formula: C28H23N5O6
• Molecular Weight: 525.52 g/mol
• Exact Mass: 525.16
• IUPAC Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide
• SMILES: Cc1c(NC(=O)C(Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C28H23N5O6/c1-17-24(28(37)32(30(17)2)19-8-4-3-5-9-19)29-25(34)23(16-18-12-14-20(15-13-18)33(38)39)31-26(35)21-10-6-7-11-22(21)27(31)36/h3-15,23H,16H2,1-2H3,(H,29,34)
• InChIKey: DQRHHGAJRDSCQY-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 136.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.52
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
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 N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide?

The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide (CID 23767971) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide.

What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide?

The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide is Cc1c(NC(=O)C(Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide?

The InChIKey is DQRHHGAJRDSCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O6/c1-17-24(28(37)32(30(17)2)19-8-4-3-5-9-19)29-25(34)23(16-18-12-14-20(15-13-18)33(38)39)31-26(35)21-10-6-7-11-22(21)27(31)36/h3-15,23H,16H2,1-2H3,(H,29,34).

What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide?

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide has a molecular weight of 525.52 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide is sourced from PubChem (CID 23767971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).