2-[2-(dimethylamino)ethyl]-6-[5-(3,5-dipropoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione

C₃₂H₃₃F₃N₄O₄ — CID 171351661

About 2-[2-(dimethylamino)ethyl]-6-[5-(3,5-dipropoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione

2-[2-(dimethylamino)ethyl]-6-[5-(3,5-dipropoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione (PubChem CID 171351661) has the molecular formula C₃₂H₃₃F₃N₄O₄ and a molecular weight of 594.63 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-6-[5-(3,5-dipropoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-(dimethylamino)ethyl]-6-[5-(3,5-dipropoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 171351661
• Molecular Formula: C₃₂H₃₃F₃N₄O₄
• Molecular Weight: 594.63 g/mol
• Exact Mass: 594.25
• IUPAC Name: 2-[2-(dimethylamino)ethyl]-6-[5-(3,5-dipropoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione
• SMILES: CCCOc1cc(OCCC)cc(-c2cc(C(F)(F)F)nn2-c2ccc3c4c(cccc24)C(=O)N(CCN(C)C)C3=O)c1
• InChI: InChI=1S/C32H33F3N4O4/c1-5-14-42-21-16-20(17-22(18-21)43-15-6-2)27-19-28(32(33,34)35)36-39(27)26-11-10-25-29-23(26)8-7-9-24(29)30(40)38(31(25)41)13-12-37(3)4/h7-11,16-19H,5-6,12-15H2,1-4H3
• InChIKey: SCIWUKJRLOHKML-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 76.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.63
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-6-[5-(3,5-dipropoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[2-(dimethylamino)ethyl]-6-[5-(3,5-dipropoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione (CID 171351661) is 2-[2-(dimethylamino)ethyl]-6-[5-(3,5-dipropoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-6-[5-(3,5-dipropoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[2-(dimethylamino)ethyl]-6-[5-(3,5-dipropoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione is CCCOc1cc(OCCC)cc(-c2cc(C(F)(F)F)nn2-c2ccc3c4c(cccc24)C(=O)N(CCN(C)C)C3=O)c1.

What is the InChIKey of 2-[2-(dimethylamino)ethyl]-6-[5-(3,5-dipropoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is SCIWUKJRLOHKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N4O4/c1-5-14-42-21-16-20(17-22(18-21)43-15-6-2)27-19-28(32(33,34)35)36-39(27)26-11-10-25-29-23(26)8-7-9-24(29)30(40)38(31(25)41)13-12-37(3)4/h7-11,16-19H,5-6,12-15H2,1-4H3.

What are the key properties of 2-[2-(dimethylamino)ethyl]-6-[5-(3,5-dipropoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione?

2-[2-(dimethylamino)ethyl]-6-[5-(3,5-dipropoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 594.63 g/mol, XLogP of 6.45, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(dimethylamino)ethyl]-6-[5-(3,5-dipropoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 171351661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171351661 — identifiers, structure, computed properties (public domain)

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