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

C27H23F3N4O3 — CID 171347674

IUPAC2-[2-(dimethylamino)ethyl]-6-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione
SMILESCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc3c4c(cccc24)C(=O)N(CCN(C)C)C3=O)cc1
InChIInChI=1S/C27H23F3N4O3/c1-32(2)13-14-33-25(35)19-6-4-5-18-21(12-11-20(24(18)19)26(33)36)34-22(15-23(31-34)27(28,29)30)16-7-9-17(37-3)10-8-16/h4-12,15H,13-14H2,1-3H3
InChIKeyPNVNXFYAJMITRZ-UHFFFAOYSA-N
MW508.50 g/mol
LogP4.88
Rot. Bonds6

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

2-[2-(dimethylamino)ethyl]-6-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione (PubChem CID 171347674) has the molecular formula C27H23F3N4O3 and a molecular weight of 508.50 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-6-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-6-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione
PubChem CID171347674
Molecular FormulaC27H23F3N4O3
Molecular Weight508.50 g/mol
Exact Mass508.17
IUPAC Name2-[2-(dimethylamino)ethyl]-6-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione
SMILESCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc3c4c(cccc24)C(=O)N(CCN(C)C)C3=O)cc1
InChIInChI=1S/C27H23F3N4O3/c1-32(2)13-14-33-25(35)19-6-4-5-18-21(12-11-20(24(18)19)26(33)36)34-22(15-23(31-34)27(28,29)30)16-7-9-17(37-3)10-8-16/h4-12,15H,13-14H2,1-3H3
InChIKeyPNVNXFYAJMITRZ-UHFFFAOYSA-N
XLogP4.88
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-6-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-6-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione (CID 171347674) is 2-[2-(dimethylamino)ethyl]-6-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-6-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-6-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione is COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc3c4c(cccc24)C(=O)N(CCN(C)C)C3=O)cc1.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-6-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is PNVNXFYAJMITRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O3/c1-32(2)13-14-33-25(35)19-6-4-5-18-21(12-11-20(24(18)19)26(33)36)34-22(15-23(31-34)27(28,29)30)16-7-9-17(37-3)10-8-16/h4-12,15H,13-14H2,1-3H3.
What are the key properties of 2-[2-(dimethylamino)ethyl]-6-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione?
2-[2-(dimethylamino)ethyl]-6-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 508.50 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-6-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 171347674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).