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

C20H15N3O3 — CID 18529555

IUPAC(3E)-1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione
SMILESCN1C(=O)/C(=C/c2c(-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)/b15-11+
InChIKeyPIYKRJVXDBUWNC-RVDMUPIBSA-N
MW345.36 g/mol
LogP2.61
Rot. Bonds2

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

(3E)-1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione (PubChem CID 18529555) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is (3E)-1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione.

Molecular Properties

Compound Name(3E)-1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione
PubChem CID18529555
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Name(3E)-1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione
SMILESCN1C(=O)/C(=C/c2c(-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)/b15-11+
InChIKeyPIYKRJVXDBUWNC-RVDMUPIBSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione?
The IUPAC name of (3E)-1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione (CID 18529555) is (3E)-1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione.
What is the SMILES notation for (3E)-1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione?
The canonical SMILES for (3E)-1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione is CN1C(=O)/C(=C/c2c(-c3ccccc3)[nH][nH]c2=O)C(=O)c2ccccc21.
What is the InChIKey of (3E)-1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione?
The InChIKey is PIYKRJVXDBUWNC-RVDMUPIBSA-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)/b15-11+.
What are the key properties of (3E)-1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione?
(3E)-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 (3E)-1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione is sourced from PubChem (CID 18529555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).