1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione

C20H15N3O3 — CID 3599663

IUPAC1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione
SMILESCN1C(=O)C(=Cc2c(-c3ccccc3)[nH][nH]c2=O)C(=O)c2ccccc21
InChIInChI=1S/C20H15N3O3/c1-23-16-10-6-5-9-13(16)18(24)15(20(23)26)11-14-17(21-22-19(14)25)12-7-3-2-4-8-12/h2-11H,1H3,(H2,21,22,25)
InChIKeyPIYKRJVXDBUWNC-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.61
Rot. Bonds2

About 1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione

1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione (PubChem CID 3599663) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is 1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione
PubChem CID3599663
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Name1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione
SMILESCN1C(=O)C(=Cc2c(-c3ccccc3)[nH][nH]c2=O)C(=O)c2ccccc21
InChIInChI=1S/C20H15N3O3/c1-23-16-10-6-5-9-13(16)18(24)15(20(23)26)11-14-17(21-22-19(14)25)12-7-3-2-4-8-12/h2-11H,1H3,(H2,21,22,25)
InChIKeyPIYKRJVXDBUWNC-UHFFFAOYSA-N
XLogP2.61
TPSA86.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione 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

(3E)-1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione
CID 18529555
(3E)-1-methyl-3-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione
CID 6046821
3-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-1-methylquinoline-2,4-dione
CID 136611843
1-methyl-3-[(4-phenylphenyl)methylidene]indol-2-one
CID 4209070
(3E)-1-ethyl-3-[[3-(1-ethyl-4-hydroxy-2-oxoquinolin-3-yl)-5-oxo-1,2-dihydropyrazol-4-yl]methylidene]quinoline-2,4-dione
CID 135689432
3-(4-fluoren-9-ylidene-5-oxopyrazolidin-3-ylidene)-1-methylquinoline-2,4-dione
CID 2754398
3-ethylidene-1-methylindol-2-one
CID 85157103
3-[(4-fluorophenyl)methylidene]-1-methylindol-2-one
CID 964242
(3E)-3-[(4Z)-4-(anthracen-9-ylmethylidene)-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione
CID 6034676
5-phenyl-4-[(E)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,2-dihydropyrazol-3-one
CID 22059933
(3Z)-3-[(4Z)-4-[(2-hydroxyphenyl)methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione
CID 10904514
(3E)-1-methyl-3-propylideneindol-2-one
CID 58101344

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione?
The IUPAC name of 1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione (CID 3599663) is 1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione.
What is the SMILES notation for 1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione?
The canonical SMILES for 1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione is CN1C(=O)C(=Cc2c(-c3ccccc3)[nH][nH]c2=O)C(=O)c2ccccc21.
What is the InChIKey of 1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione?
The InChIKey is PIYKRJVXDBUWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3/c1-23-16-10-6-5-9-13(16)18(24)15(20(23)26)11-14-17(21-22-19(14)25)12-7-3-2-4-8-12/h2-11H,1H3,(H2,21,22,25).
What are the key properties of 1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione?
1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione has a molecular weight of 345.36 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione is sourced from PubChem (CID 3599663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).