(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

C26H22N4O5 — CID 135689432

IUPAC(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
SMILESCCN1C(=O)/C(=C/c2c(-c3c(O)c4ccccc4n(CC)c3=O)[nH][nH]c2=O)C(=O)c2ccccc21
InChIInChI=1S/C26H22N4O5/c1-3-29-18-11-7-5-9-14(18)22(31)17(25(29)34)13-16-21(27-28-24(16)33)20-23(32)15-10-6-8-12-19(15)30(4-2)26(20)35/h5-13,32H,3-4H2,1-2H3,(H2,27,28,33)/b17-13+
InChIKeyHBUXCYLWEZXWJH-GHRIWEEISA-N
MW470.49 g/mol
LogP3.04
Rot. Bonds4

About (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

(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 (PubChem CID 135689432) has the molecular formula C26H22N4O5 and a molecular weight of 470.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135689432
Molecular FormulaC26H22N4O5
Molecular Weight470.49 g/mol
Exact Mass470.16
IUPAC Name(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
SMILESCCN1C(=O)/C(=C/c2c(-c3c(O)c4ccccc4n(CC)c3=O)[nH][nH]c2=O)C(=O)c2ccccc21
InChIInChI=1S/C26H22N4O5/c1-3-29-18-11-7-5-9-14(18)22(31)17(25(29)34)13-16-21(27-28-24(16)33)20-23(32)15-10-6-8-12-19(15)30(4-2)26(20)35/h5-13,32H,3-4H2,1-2H3,(H2,27,28,33)/b17-13+
InChIKeyHBUXCYLWEZXWJH-GHRIWEEISA-N
XLogP3.04
TPSA128.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (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 with MolForge

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Launch Full Analysis

Related Compounds

1-ethyl-4-hydroxy-3-[5-oxo-4-[(E)-pyridin-2-yliminomethyl]-1,2-dihydropyrazol-3-yl]quinolin-2-one
CID 135688806
1-ethyl-3-[(Z)-hydrazinylidenemethyl]-4-hydroxyquinolin-2-one
CID 136671574
1-ethyl-3-[(E)-hydrazinylidenemethyl]-4-hydroxyquinolin-2-one
CID 135679488
(3E)-1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione
CID 18529555
1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione
CID 3599663
[(E)-(1-ethyl-4-hydroxy-2-oxoquinolin-3-yl)methylideneamino]urea
CID 135685377
[(1-ethyl-4-hydroxy-2-oxoquinolin-3-yl)methylideneamino]urea
CID 135510232
(3E)-1-methyl-3-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione
CID 6046821
2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3H-quinazolin-4-one
CID 135489955
3-(4-benzylidene-5-oxopyrazolidin-3-ylidene)-1-ethylquinoline-2,4-dione
CID 1270494
1-ethyl-4,7-dihydroxy-3-phenylquinolin-2-one
CID 54716845
(3Z)-1-ethyl-3-(1H-indol-3-ylmethylidene)indol-2-one
CID 5425458

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1C(=O)/C(=C/c2c(-c3c(O)c4ccccc4n(CC)c3=O)[nH][nH]c2=O)C(=O)c2ccccc21.
What is the InChIKey of (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?
The InChIKey is HBUXCYLWEZXWJH-GHRIWEEISA-N. The full InChI is InChI=1S/C26H22N4O5/c1-3-29-18-11-7-5-9-14(18)22(31)17(25(29)34)13-16-21(27-28-24(16)33)20-23(32)15-10-6-8-12-19(15)30(4-2)26(20)35/h5-13,32H,3-4H2,1-2H3,(H2,27,28,33)/b17-13+.
What are the key properties of (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?
(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 has a molecular weight of 470.49 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135689432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).