2-[3-[2-(4-nitrophenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid

C24H24F3N5O6 — CID 68979203

About 2-[3-[2-(4-nitrophenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid

2-[3-[2-(4-nitrophenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 68979203) has the molecular formula C24H24F3N5O6 and a molecular weight of 535.48 g/mol. Its IUPAC name is 2-[3-[2-(4-nitrophenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[3-[2-(4-nitrophenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 68979203
• Molecular Formula: C24H24F3N5O6
• Molecular Weight: 535.48 g/mol
• Exact Mass: 535.17
• IUPAC Name: 2-[3-[2-(4-nitrophenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)c1c2c(nn1CCCNCCc1ccc([N+](=O)[O-])cc1)-c1ccncc1CC2
• InChI: InChI=1S/C22H23N5O4.C2HF3O2/c28-22(29)21-19-7-4-16-14-24-12-9-18(16)20(19)25-26(21)13-1-10-23-11-8-15-2-5-17(6-3-15)27(30)31;3-2(4,5)1(6)7/h2-3,5-6,9,12,14,23H,1,4,7-8,10-11,13H2,(H,28,29);(H,6,7)
• InChIKey: LYHJXEUIDCPKMH-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 160.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.48
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[3-[2-(4-nitrophenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[3-[2-(4-nitrophenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 68979203) is 2-[3-[2-(4-nitrophenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[3-[2-(4-nitrophenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[3-[2-(4-nitrophenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1c2c(nn1CCCNCCc1ccc([N+](=O)[O-])cc1)-c1ccncc1CC2.

What is the InChIKey of 2-[3-[2-(4-nitrophenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is LYHJXEUIDCPKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4.C2HF3O2/c28-22(29)21-19-7-4-16-14-24-12-9-18(16)20(19)25-26(21)13-1-10-23-11-8-15-2-5-17(6-3-15)27(30)31;3-2(4,5)1(6)7/h2-3,5-6,9,12,14,23H,1,4,7-8,10-11,13H2,(H,28,29);(H,6,7).

What are the key properties of 2-[3-[2-(4-nitrophenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?

2-[3-[2-(4-nitrophenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 535.48 g/mol, XLogP of 3.51, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(4-nitrophenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68979203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).