2-[[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]isoindole-1,3-dione

C31H19FN4O2 — CID 69257292

IUPAC2-[[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1nn(-c2ccc(F)cc2)c2c1cc(-c1ccccc1)c1cnccc12
InChIInChI=1S/C31H19FN4O2/c32-20-10-12-21(13-11-20)36-29-22-14-15-33-17-27(22)25(19-6-2-1-3-7-19)16-26(29)28(34-36)18-35-30(37)23-8-4-5-9-24(23)31(35)38/h1-17H,18H2
InChIKeyMADBEZZRYFISQX-UHFFFAOYSA-N
MW498.52 g/mol
LogP6.18
Rot. Bonds4

About 2-[[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]isoindole-1,3-dione

2-[[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]isoindole-1,3-dione (PubChem CID 69257292) has the molecular formula C31H19FN4O2 and a molecular weight of 498.52 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]isoindole-1,3-dione
PubChem CID69257292
Molecular FormulaC31H19FN4O2
Molecular Weight498.52 g/mol
Exact Mass498.15
IUPAC Name2-[[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1nn(-c2ccc(F)cc2)c2c1cc(-c1ccccc1)c1cnccc12
InChIInChI=1S/C31H19FN4O2/c32-20-10-12-21(13-11-20)36-29-22-14-15-33-17-27(22)25(19-6-2-1-3-7-19)16-26(29)28(34-36)18-35-30(37)23-8-4-5-9-24(23)31(35)38/h1-17H,18H2
InChIKeyMADBEZZRYFISQX-UHFFFAOYSA-N
XLogP6.18
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.52
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]isoindole-1,3-dione (CID 69257292) is 2-[[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1nn(-c2ccc(F)cc2)c2c1cc(-c1ccccc1)c1cnccc12.
What is the InChIKey of 2-[[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]isoindole-1,3-dione?
The InChIKey is MADBEZZRYFISQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19FN4O2/c32-20-10-12-21(13-11-20)36-29-22-14-15-33-17-27(22)25(19-6-2-1-3-7-19)16-26(29)28(34-36)18-35-30(37)23-8-4-5-9-24(23)31(35)38/h1-17H,18H2.
What are the key properties of 2-[[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]isoindole-1,3-dione?
2-[[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]isoindole-1,3-dione has a molecular weight of 498.52 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 69257292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).