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

C15H13N3O3 — CID 6046821

IUPAC(3E)-1-methyl-3-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione
SMILESCc1[nH][nH]c(=O)c1/C=C1\C(=O)c2ccccc2N(C)C1=O
InChIInChI=1S/C15H13N3O3/c1-8-10(14(20)17-16-8)7-11-13(19)9-5-3-4-6-12(9)18(2)15(11)21/h3-7H,1-2H3,(H2,16,17,20)/b11-7+
InChIKeyXXDKXMVGCSJXPA-YRNVUSSQSA-N
MW283.29 g/mol
LogP1.25
Rot. Bonds1

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

(3E)-1-methyl-3-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione (PubChem CID 6046821) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is (3E)-1-methyl-3-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione.

Molecular Properties

Compound Name(3E)-1-methyl-3-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione
PubChem CID6046821
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name(3E)-1-methyl-3-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione
SMILESCc1[nH][nH]c(=O)c1/C=C1\C(=O)c2ccccc2N(C)C1=O
InChIInChI=1S/C15H13N3O3/c1-8-10(14(20)17-16-8)7-11-13(19)9-5-3-4-6-12(9)18(2)15(11)21/h3-7H,1-2H3,(H2,16,17,20)/b11-7+
InChIKeyXXDKXMVGCSJXPA-YRNVUSSQSA-N
XLogP1.25
TPSA86.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.25
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-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione?
The IUPAC name of (3E)-1-methyl-3-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione (CID 6046821) is (3E)-1-methyl-3-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione.
What is the SMILES notation for (3E)-1-methyl-3-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione?
The canonical SMILES for (3E)-1-methyl-3-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione is Cc1[nH][nH]c(=O)c1/C=C1\C(=O)c2ccccc2N(C)C1=O.
What is the InChIKey of (3E)-1-methyl-3-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione?
The InChIKey is XXDKXMVGCSJXPA-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-8-10(14(20)17-16-8)7-11-13(19)9-5-3-4-6-12(9)18(2)15(11)21/h3-7H,1-2H3,(H2,16,17,20)/b11-7+.
What are the key properties of (3E)-1-methyl-3-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione?
(3E)-1-methyl-3-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione has a molecular weight of 283.29 g/mol, XLogP of 1.25, 1 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-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione is sourced from PubChem (CID 6046821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).