2-[2-(dimethylamino)ethyl]-6-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione

C29H27F3N4O5 — CID 171354623

About 2-[2-(dimethylamino)ethyl]-6-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione

2-[2-(dimethylamino)ethyl]-6-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione (PubChem CID 171354623) has the molecular formula C29H27F3N4O5 and a molecular weight of 568.55 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-6-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-(dimethylamino)ethyl]-6-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 171354623
• Molecular Formula: C29H27F3N4O5
• Molecular Weight: 568.55 g/mol
• Exact Mass: 568.19
• IUPAC Name: 2-[2-(dimethylamino)ethyl]-6-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione
• SMILES: COc1cc(-c2cc(C(F)(F)F)nn2-c2ccc3c4c(cccc24)C(=O)N(CCN(C)C)C3=O)cc(OC)c1OC
• InChI: InChI=1S/C29H27F3N4O5/c1-34(2)11-12-35-27(37)18-8-6-7-17-20(10-9-19(25(17)18)28(35)38)36-21(15-24(33-36)29(30,31)32)16-13-22(39-3)26(41-5)23(14-16)40-4/h6-10,13-15H,11-12H2,1-5H3
• InChIKey: GJHLHJJMKCIGKR-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 86.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.55
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[2-(dimethylamino)ethyl]-6-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione (CID 171354623) is 2-[2-(dimethylamino)ethyl]-6-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-6-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[2-(dimethylamino)ethyl]-6-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione is COc1cc(-c2cc(C(F)(F)F)nn2-c2ccc3c4c(cccc24)C(=O)N(CCN(C)C)C3=O)cc(OC)c1OC.

What is the InChIKey of 2-[2-(dimethylamino)ethyl]-6-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is GJHLHJJMKCIGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O5/c1-34(2)11-12-35-27(37)18-8-6-7-17-20(10-9-19(25(17)18)28(35)38)36-21(15-24(33-36)29(30,31)32)16-13-22(39-3)26(41-5)23(14-16)40-4/h6-10,13-15H,11-12H2,1-5H3.

What are the key properties of 2-[2-(dimethylamino)ethyl]-6-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione?

2-[2-(dimethylamino)ethyl]-6-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 568.55 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(dimethylamino)ethyl]-6-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 171354623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).