2-cyano-N-(3-nitrophenyl)-3-oxo-3-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)propanamide

C27H19N5O4 — CID 170857947

About 2-cyano-N-(3-nitrophenyl)-3-oxo-3-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)propanamide

2-cyano-N-(3-nitrophenyl)-3-oxo-3-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)propanamide (PubChem CID 170857947) has the molecular formula C27H19N5O4 and a molecular weight of 477.48 g/mol. Its IUPAC name is 2-cyano-N-(3-nitrophenyl)-3-oxo-3-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)propanamide.

Molecular Properties

• Compound Name: 2-cyano-N-(3-nitrophenyl)-3-oxo-3-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)propanamide
• PubChem CID: 170857947
• Molecular Formula: C27H19N5O4
• Molecular Weight: 477.48 g/mol
• Exact Mass: 477.14
• IUPAC Name: 2-cyano-N-(3-nitrophenyl)-3-oxo-3-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)propanamide
• SMILES: N#CC(C(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)c1nn(-c2ccccc2)c2c1CCc1ccccc1-2
• InChI: InChI=1S/C27H19N5O4/c28-16-23(27(34)29-18-8-6-11-20(15-18)32(35)36)26(33)24-22-14-13-17-7-4-5-12-21(17)25(22)31(30-24)19-9-2-1-3-10-19/h1-12,15,23H,13-14H2,(H,29,34)
• InChIKey: PKRTTWKNCDMMDK-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 130.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.48
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3-nitrophenyl)-3-oxo-3-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)propanamide?

The IUPAC name of 2-cyano-N-(3-nitrophenyl)-3-oxo-3-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)propanamide (CID 170857947) is 2-cyano-N-(3-nitrophenyl)-3-oxo-3-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)propanamide.

What is the SMILES notation for 2-cyano-N-(3-nitrophenyl)-3-oxo-3-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)propanamide?

The canonical SMILES for 2-cyano-N-(3-nitrophenyl)-3-oxo-3-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)propanamide is N#CC(C(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)c1nn(-c2ccccc2)c2c1CCc1ccccc1-2.

What is the InChIKey of 2-cyano-N-(3-nitrophenyl)-3-oxo-3-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)propanamide?

The InChIKey is PKRTTWKNCDMMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5O4/c28-16-23(27(34)29-18-8-6-11-20(15-18)32(35)36)26(33)24-22-14-13-17-7-4-5-12-21(17)25(22)31(30-24)19-9-2-1-3-10-19/h1-12,15,23H,13-14H2,(H,29,34).

What are the key properties of 2-cyano-N-(3-nitrophenyl)-3-oxo-3-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)propanamide?

2-cyano-N-(3-nitrophenyl)-3-oxo-3-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)propanamide has a molecular weight of 477.48 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(3-nitrophenyl)-3-oxo-3-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)propanamide is sourced from PubChem (CID 170857947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).