4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-pyrazol-1-ylphenyl)butanamide

C25H20N4O3 — CID 55647602

IUPAC4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-pyrazol-1-ylphenyl)butanamide
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccccc1-n1cccn1
InChIInChI=1S/C25H20N4O3/c30-22(27-20-11-1-2-12-21(20)29-16-6-14-26-29)13-5-15-28-24(31)18-9-3-7-17-8-4-10-19(23(17)18)25(28)32/h1-4,6-12,14,16H,5,13,15H2,(H,27,30)
InChIKeyLTIAVFLVCZQFJH-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.04
Rot. Bonds6

About 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-pyrazol-1-ylphenyl)butanamide

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-pyrazol-1-ylphenyl)butanamide (PubChem CID 55647602) has the molecular formula C25H20N4O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-pyrazol-1-ylphenyl)butanamide.

Molecular Properties

Compound Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-pyrazol-1-ylphenyl)butanamide
PubChem CID55647602
Molecular FormulaC25H20N4O3
Molecular Weight424.46 g/mol
Exact Mass424.15
IUPAC Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-pyrazol-1-ylphenyl)butanamide
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccccc1-n1cccn1
InChIInChI=1S/C25H20N4O3/c30-22(27-20-11-1-2-12-21(20)29-16-6-14-26-29)13-5-15-28-24(31)18-9-3-7-17-8-4-10-19(23(17)18)25(28)32/h1-4,6-12,14,16H,5,13,15H2,(H,27,30)
InChIKeyLTIAVFLVCZQFJH-UHFFFAOYSA-N
XLogP4.04
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-pyrazol-1-ylphenyl)butanamide with MolForge

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

Launch Full Analysis

Related Compounds

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ylphenyl)butanamide
CID 5174194
4-(2,5-dioxoimidazolidin-1-yl)-N-(2-pyrazol-1-ylphenyl)butanamide
CID 87036718
4-hydroxy-N-(2-pyrazol-1-ylphenyl)butanamide
CID 79200496
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 31527278
2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-N-(2,2,2-trifluoroethyl)benzamide
CID 26686954
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pyridin-3-ylbutanamide
CID 2860847
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
N-(2-chloro-4-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 42991928
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-quinolin-3-ylbutanamide
CID 31030912
N-(4-chloro-2-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 7914697
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide
CID 5186
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-hydroxyethyl)butanamide
CID 2922128

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-pyrazol-1-ylphenyl)butanamide?
The IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-pyrazol-1-ylphenyl)butanamide (CID 55647602) is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-pyrazol-1-ylphenyl)butanamide.
What is the SMILES notation for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-pyrazol-1-ylphenyl)butanamide?
The canonical SMILES for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-pyrazol-1-ylphenyl)butanamide is O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccccc1-n1cccn1.
What is the InChIKey of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-pyrazol-1-ylphenyl)butanamide?
The InChIKey is LTIAVFLVCZQFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3/c30-22(27-20-11-1-2-12-21(20)29-16-6-14-26-29)13-5-15-28-24(31)18-9-3-7-17-8-4-10-19(23(17)18)25(28)32/h1-4,6-12,14,16H,5,13,15H2,(H,27,30).
What are the key properties of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-pyrazol-1-ylphenyl)butanamide?
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-pyrazol-1-ylphenyl)butanamide has a molecular weight of 424.46 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-pyrazol-1-ylphenyl)butanamide is sourced from PubChem (CID 55647602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).