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

C17H13N3O2 — CID 545069

IUPAC2-(1,5-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
SMILESCc1c(N2C(=O)c3cccc4cccc(c34)C2=O)cnn1C
InChIInChI=1S/C17H13N3O2/c1-10-14(9-18-19(10)2)20-16(21)12-7-3-5-11-6-4-8-13(15(11)12)17(20)22/h3-9H,1-2H3
InChIKeyBJHPRSKQAXQFHB-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.68
Rot. Bonds1

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

2-(1,5-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 545069) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-(1,5-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(1,5-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID545069
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name2-(1,5-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
SMILESCc1c(N2C(=O)c3cccc4cccc(c34)C2=O)cnn1C
InChIInChI=1S/C17H13N3O2/c1-10-14(9-18-19(10)2)20-16(21)12-7-3-5-11-6-4-8-13(15(11)12)17(20)22/h3-9H,1-2H3
InChIKeyBJHPRSKQAXQFHB-UHFFFAOYSA-N
XLogP2.68
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1,5-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(1,5-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione (CID 545069) is 2-(1,5-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(1,5-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(1,5-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione is Cc1c(N2C(=O)c3cccc4cccc(c34)C2=O)cnn1C.
What is the InChIKey of 2-(1,5-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is BJHPRSKQAXQFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c1-10-14(9-18-19(10)2)20-16(21)12-7-3-5-11-6-4-8-13(15(11)12)17(20)22/h3-9H,1-2H3.
What are the key properties of 2-(1,5-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
2-(1,5-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 291.31 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 545069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).