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

C28H25F3N4O4 — CID 163450785

IUPAC6-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc3c4c(cccc24)C(=O)N(CCN(C)C)C3=O)cc1OC
InChIInChI=1S/C28H25F3N4O4/c1-33(2)12-13-34-26(36)18-7-5-6-17-20(10-9-19(25(17)18)27(34)37)35-21(15-24(32-35)28(29,30)31)16-8-11-22(38-3)23(14-16)39-4/h5-11,14-15H,12-13H2,1-4H3
InChIKeyBGKQMPQWKAIROY-UHFFFAOYSA-N
MW538.53 g/mol
LogP4.89
Rot. Bonds7

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

6-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 163450785) has the molecular formula C28H25F3N4O4 and a molecular weight of 538.53 g/mol. Its IUPAC name is 6-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID163450785
Molecular FormulaC28H25F3N4O4
Molecular Weight538.53 g/mol
Exact Mass538.18
IUPAC Name6-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc3c4c(cccc24)C(=O)N(CCN(C)C)C3=O)cc1OC
InChIInChI=1S/C28H25F3N4O4/c1-33(2)12-13-34-26(36)18-7-5-6-17-20(10-9-19(25(17)18)27(34)37)35-21(15-24(32-35)28(29,30)31)16-8-11-22(38-3)23(14-16)39-4/h5-11,14-15H,12-13H2,1-4H3
InChIKeyBGKQMPQWKAIROY-UHFFFAOYSA-N
XLogP4.89
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.53
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione (CID 163450785) is 6-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione is COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc3c4c(cccc24)C(=O)N(CCN(C)C)C3=O)cc1OC.
What is the InChIKey of 6-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is BGKQMPQWKAIROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O4/c1-33(2)12-13-34-26(36)18-7-5-6-17-20(10-9-19(25(17)18)27(34)37)35-21(15-24(32-35)28(29,30)31)16-8-11-22(38-3)23(14-16)39-4/h5-11,14-15H,12-13H2,1-4H3.
What are the key properties of 6-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione?
6-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 538.53 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 163450785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).