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

C29H27F3N4O3 — CID 171352176

IUPAC2-[2-(dimethylamino)ethyl]-6-[5-(3-propoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione
SMILESCCCOc1cccc(-c2cc(C(F)(F)F)nn2-c2ccc3c4c(cccc24)C(=O)N(CCN(C)C)C3=O)c1
InChIInChI=1S/C29H27F3N4O3/c1-4-15-39-19-8-5-7-18(16-19)24-17-25(29(30,31)32)33-36(24)23-12-11-22-26-20(23)9-6-10-21(26)27(37)35(28(22)38)14-13-34(2)3/h5-12,16-17H,4,13-15H2,1-3H3
InChIKeyOGICYYCNZYGVOH-UHFFFAOYSA-N
MW536.55 g/mol
LogP5.66
Rot. Bonds8

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

2-[2-(dimethylamino)ethyl]-6-[5-(3-propoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione (PubChem CID 171352176) has the molecular formula C29H27F3N4O3 and a molecular weight of 536.55 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-6-[5-(3-propoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-6-[5-(3-propoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione
PubChem CID171352176
Molecular FormulaC29H27F3N4O3
Molecular Weight536.55 g/mol
Exact Mass536.20
IUPAC Name2-[2-(dimethylamino)ethyl]-6-[5-(3-propoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione
SMILESCCCOc1cccc(-c2cc(C(F)(F)F)nn2-c2ccc3c4c(cccc24)C(=O)N(CCN(C)C)C3=O)c1
InChIInChI=1S/C29H27F3N4O3/c1-4-15-39-19-8-5-7-18(16-19)24-17-25(29(30,31)32)33-36(24)23-12-11-22-26-20(23)9-6-10-21(26)27(37)35(28(22)38)14-13-34(2)3/h5-12,16-17H,4,13-15H2,1-3H3
InChIKeyOGICYYCNZYGVOH-UHFFFAOYSA-N
XLogP5.66
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 55.66
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-(3-propoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-6-[5-(3-propoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione (CID 171352176) is 2-[2-(dimethylamino)ethyl]-6-[5-(3-propoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-6-[5-(3-propoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-6-[5-(3-propoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione is CCCOc1cccc(-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-propoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is OGICYYCNZYGVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O3/c1-4-15-39-19-8-5-7-18(16-19)24-17-25(29(30,31)32)33-36(24)23-12-11-22-26-20(23)9-6-10-21(26)27(37)35(28(22)38)14-13-34(2)3/h5-12,16-17H,4,13-15H2,1-3H3.
What are the key properties of 2-[2-(dimethylamino)ethyl]-6-[5-(3-propoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione?
2-[2-(dimethylamino)ethyl]-6-[5-(3-propoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 536.55 g/mol, XLogP of 5.66, 8 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-(3-propoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 171352176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).