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

C23H17N3O2 — CID 1072867

IUPAC2-(3,5-dimethyl-1-phenylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
SMILESCc1nn(-c2ccccc2)c(C)c1N1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C23H17N3O2/c1-14-21(15(2)26(24-14)17-10-4-3-5-11-17)25-22(27)18-12-6-8-16-9-7-13-19(20(16)18)23(25)28/h3-13H,1-2H3
InChIKeyHTAHOVUKIPZFQB-UHFFFAOYSA-N
MW367.41 g/mol
LogP4.44
Rot. Bonds2

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

2-(3,5-dimethyl-1-phenylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 1072867) has the molecular formula C23H17N3O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-phenylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID1072867
Molecular FormulaC23H17N3O2
Molecular Weight367.41 g/mol
Exact Mass367.13
IUPAC Name2-(3,5-dimethyl-1-phenylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
SMILESCc1nn(-c2ccccc2)c(C)c1N1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C23H17N3O2/c1-14-21(15(2)26(24-14)17-10-4-3-5-11-17)25-22(27)18-12-6-8-16-9-7-13-19(20(16)18)23(25)28/h3-13H,1-2H3
InChIKeyHTAHOVUKIPZFQB-UHFFFAOYSA-N
XLogP4.44
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione (CID 1072867) is 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione is Cc1nn(-c2ccccc2)c(C)c1N1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is HTAHOVUKIPZFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O2/c1-14-21(15(2)26(24-14)17-10-4-3-5-11-17)25-22(27)18-12-6-8-16-9-7-13-19(20(16)18)23(25)28/h3-13H,1-2H3.
What are the key properties of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 367.41 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 1072867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).