2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]benzo[de]isoquinoline-1,3-dione

C25H21N3O2 — CID 21215006

IUPAC2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]benzo[de]isoquinoline-1,3-dione
SMILESCc1ccc(-n2nc(C)c(N3C(=O)c4cccc5cccc(c45)C3=O)c2C)cc1C
InChIInChI=1S/C25H21N3O2/c1-14-11-12-19(13-15(14)2)28-17(4)23(16(3)26-28)27-24(29)20-9-5-7-18-8-6-10-21(22(18)20)25(27)30/h5-13H,1-4H3
InChIKeyLAXUZLCTCGWAQY-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.06
Rot. Bonds2

About 2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]benzo[de]isoquinoline-1,3-dione

2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]benzo[de]isoquinoline-1,3-dione (PubChem CID 21215006) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]benzo[de]isoquinoline-1,3-dione
PubChem CID21215006
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]benzo[de]isoquinoline-1,3-dione
SMILESCc1ccc(-n2nc(C)c(N3C(=O)c4cccc5cccc(c45)C3=O)c2C)cc1C
InChIInChI=1S/C25H21N3O2/c1-14-11-12-19(13-15(14)2)28-17(4)23(16(3)26-28)27-24(29)20-9-5-7-18-8-6-10-21(22(18)20)25(27)30/h5-13H,1-4H3
InChIKeyLAXUZLCTCGWAQY-UHFFFAOYSA-N
XLogP5.06
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione
CID 1330826
2-(2,3,4,5,6-pentamethylphenyl)benzo[de]isoquinoline-1,3-dione
CID 132965970
6-bromo-2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione
CID 1108213
2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione
CID 45114683
2-[4-(3,4-dimethylphenyl)phenyl]isoindole-1,3-dione
CID 168518344
5-(3,4-dimethylphenyl)-3-methyl-11-(2-methylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506512
2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]isoindole-1,3-dione
CID 12562839
6-acetyl-2-(3,4-dimethylphenyl)benzo[de]isoquinoline-1,3-dione
CID 540575
1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridine
CID 17308016
5-(4-chlorophenyl)-11-(3,4-dimethylphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507823
N-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 84760401
2-(4-aminosulfanylphenyl)benzo[de]isoquinoline-1,3-dione
CID 123241495

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]benzo[de]isoquinoline-1,3-dione (CID 21215006) is 2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]benzo[de]isoquinoline-1,3-dione is Cc1ccc(-n2nc(C)c(N3C(=O)c4cccc5cccc(c45)C3=O)c2C)cc1C.
What is the InChIKey of 2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is LAXUZLCTCGWAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2/c1-14-11-12-19(13-15(14)2)28-17(4)23(16(3)26-28)27-24(29)20-9-5-7-18-8-6-10-21(22(18)20)25(27)30/h5-13H,1-4H3.
What are the key properties of 2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]benzo[de]isoquinoline-1,3-dione?
2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 395.46 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 21215006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).