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

C32H33F3N4O4 — CID 171351661

IUPAC2-[2-(dimethylamino)ethyl]-6-[5-(3,5-dipropoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione
SMILESCCCOc1cc(OCCC)cc(-c2cc(C(F)(F)F)nn2-c2ccc3c4c(cccc24)C(=O)N(CCN(C)C)C3=O)c1
InChIInChI=1S/C32H33F3N4O4/c1-5-14-42-21-16-20(17-22(18-21)43-15-6-2)27-19-28(32(33,34)35)36-39(27)26-11-10-25-29-23(26)8-7-9-24(29)30(40)38(31(25)41)13-12-37(3)4/h7-11,16-19H,5-6,12-15H2,1-4H3
InChIKeySCIWUKJRLOHKML-UHFFFAOYSA-N
MW594.63 g/mol
LogP6.45
Rot. Bonds11

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

2-[2-(dimethylamino)ethyl]-6-[5-(3,5-dipropoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione (PubChem CID 171351661) has the molecular formula C32H33F3N4O4 and a molecular weight of 594.63 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-6-[5-(3,5-dipropoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-6-[5-(3,5-dipropoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione
PubChem CID171351661
Molecular FormulaC32H33F3N4O4
Molecular Weight594.63 g/mol
Exact Mass594.25
IUPAC Name2-[2-(dimethylamino)ethyl]-6-[5-(3,5-dipropoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione
SMILESCCCOc1cc(OCCC)cc(-c2cc(C(F)(F)F)nn2-c2ccc3c4c(cccc24)C(=O)N(CCN(C)C)C3=O)c1
InChIInChI=1S/C32H33F3N4O4/c1-5-14-42-21-16-20(17-22(18-21)43-15-6-2)27-19-28(32(33,34)35)36-39(27)26-11-10-25-29-23(26)8-7-9-24(29)30(40)38(31(25)41)13-12-37(3)4/h7-11,16-19H,5-6,12-15H2,1-4H3
InChIKeySCIWUKJRLOHKML-UHFFFAOYSA-N
XLogP6.45
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.63
LogP ≤ 56.45
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 2-[2-(dimethylamino)ethyl]-6-[5-(3,5-dipropoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-6-[5-(3,5-dipropoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione (CID 171351661) is 2-[2-(dimethylamino)ethyl]-6-[5-(3,5-dipropoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-6-[5-(3,5-dipropoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-6-[5-(3,5-dipropoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione is CCCOc1cc(OCCC)cc(-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-(3,5-dipropoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is SCIWUKJRLOHKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N4O4/c1-5-14-42-21-16-20(17-22(18-21)43-15-6-2)27-19-28(32(33,34)35)36-39(27)26-11-10-25-29-23(26)8-7-9-24(29)30(40)38(31(25)41)13-12-37(3)4/h7-11,16-19H,5-6,12-15H2,1-4H3.
What are the key properties of 2-[2-(dimethylamino)ethyl]-6-[5-(3,5-dipropoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione?
2-[2-(dimethylamino)ethyl]-6-[5-(3,5-dipropoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 594.63 g/mol, XLogP of 6.45, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-6-[5-(3,5-dipropoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 171351661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).