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

C28H25F3N4O3 — CID 171353955

IUPAC2-[2-(dimethylamino)ethyl]-6-[5-(3-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione
SMILESCCOc1cccc(-c2cc(C(F)(F)F)nn2-c2ccc3c4c(cccc24)C(=O)N(CCN(C)C)C3=O)c1
InChIInChI=1S/C28H25F3N4O3/c1-4-38-18-8-5-7-17(15-18)23-16-24(28(29,30)31)32-35(23)22-12-11-21-25-19(22)9-6-10-20(25)26(36)34(27(21)37)14-13-33(2)3/h5-12,15-16H,4,13-14H2,1-3H3
InChIKeyOAROUWFYWIYDRM-UHFFFAOYSA-N
MW522.53 g/mol
LogP5.27
Rot. Bonds7

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

2-[2-(dimethylamino)ethyl]-6-[5-(3-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione (PubChem CID 171353955) has the molecular formula C28H25F3N4O3 and a molecular weight of 522.53 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-6-[5-(3-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-6-[5-(3-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione
PubChem CID171353955
Molecular FormulaC28H25F3N4O3
Molecular Weight522.53 g/mol
Exact Mass522.19
IUPAC Name2-[2-(dimethylamino)ethyl]-6-[5-(3-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione
SMILESCCOc1cccc(-c2cc(C(F)(F)F)nn2-c2ccc3c4c(cccc24)C(=O)N(CCN(C)C)C3=O)c1
InChIInChI=1S/C28H25F3N4O3/c1-4-38-18-8-5-7-17(15-18)23-16-24(28(29,30)31)32-35(23)22-12-11-21-25-19(22)9-6-10-20(25)26(36)34(27(21)37)14-13-33(2)3/h5-12,15-16H,4,13-14H2,1-3H3
InChIKeyOAROUWFYWIYDRM-UHFFFAOYSA-N
XLogP5.27
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.53
LogP ≤ 55.27
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-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-6-[5-(3-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione (CID 171353955) is 2-[2-(dimethylamino)ethyl]-6-[5-(3-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-6-[5-(3-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-6-[5-(3-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione is CCOc1cccc(-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-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is OAROUWFYWIYDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O3/c1-4-38-18-8-5-7-17(15-18)23-16-24(28(29,30)31)32-35(23)22-12-11-21-25-19(22)9-6-10-20(25)26(36)34(27(21)37)14-13-33(2)3/h5-12,15-16H,4,13-14H2,1-3H3.
What are the key properties of 2-[2-(dimethylamino)ethyl]-6-[5-(3-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione?
2-[2-(dimethylamino)ethyl]-6-[5-(3-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 522.53 g/mol, XLogP of 5.27, 7 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-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 171353955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).