(4Z)-5-ethyl-4-[(5-ethyl-2-methyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2-methylpyrazol-3-one

C13H18N4O2 — CID 20748021

IUPAC(4Z)-5-ethyl-4-[(5-ethyl-2-methyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2-methylpyrazol-3-one
SMILESCCC1=NN(C)C(=O)/C1=C\c1c(CC)[nH]n(C)c1=O
InChIInChI=1S/C13H18N4O2/c1-5-10-8(12(18)16(3)14-10)7-9-11(6-2)15-17(4)13(9)19/h7,14H,5-6H2,1-4H3/b9-7-
InChIKeyQPLLZKQFWSEFID-CLFYSBASSA-N
MW262.31 g/mol
LogP0.90
Rot. Bonds3

About (4Z)-5-ethyl-4-[(5-ethyl-2-methyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2-methylpyrazol-3-one

(4Z)-5-ethyl-4-[(5-ethyl-2-methyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2-methylpyrazol-3-one (PubChem CID 20748021) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is (4Z)-5-ethyl-4-[(5-ethyl-2-methyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2-methylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-5-ethyl-4-[(5-ethyl-2-methyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2-methylpyrazol-3-one
PubChem CID20748021
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name(4Z)-5-ethyl-4-[(5-ethyl-2-methyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2-methylpyrazol-3-one
SMILESCCC1=NN(C)C(=O)/C1=C\c1c(CC)[nH]n(C)c1=O
InChIInChI=1S/C13H18N4O2/c1-5-10-8(12(18)16(3)14-10)7-9-11(6-2)15-17(4)13(9)19/h7,14H,5-6H2,1-4H3/b9-7-
InChIKeyQPLLZKQFWSEFID-CLFYSBASSA-N
XLogP0.90
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4Z)-5-ethyl-4-[(5-ethyl-2-methyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2-methylpyrazol-3-one 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-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one
CID 2799575
3-butyl-4-[(3-butyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one
CID 59938572
(4E)-4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one
CID 5712810
(4Z)-4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one
CID 6710799
(4E)-4-[(E)-3-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-2,5-dimethylpyrazol-3-one
CID 18710830
(4Z)-4-[(2E,4E)-5-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-dimethylpyrazol-3-one
CID 22623433
(4Z)-4-[(E)-3-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-2,5-dimethylpyrazol-3-one
CID 22623451
3-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one
CID 53669673
4-[5-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-dimethylpyrazol-3-one
CID 54003218
3-butyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one
CID 54068186
4-[3-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-2,5-dimethylpyrazol-3-one
CID 54355286
4-[1-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)ethylidene]-2,5-dimethylpyrazol-3-one
CID 54408872

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-ethyl-4-[(5-ethyl-2-methyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2-methylpyrazol-3-one?
The IUPAC name of (4Z)-5-ethyl-4-[(5-ethyl-2-methyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2-methylpyrazol-3-one (CID 20748021) is (4Z)-5-ethyl-4-[(5-ethyl-2-methyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2-methylpyrazol-3-one.
What is the SMILES notation for (4Z)-5-ethyl-4-[(5-ethyl-2-methyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2-methylpyrazol-3-one?
The canonical SMILES for (4Z)-5-ethyl-4-[(5-ethyl-2-methyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2-methylpyrazol-3-one is CCC1=NN(C)C(=O)/C1=C\c1c(CC)[nH]n(C)c1=O.
What is the InChIKey of (4Z)-5-ethyl-4-[(5-ethyl-2-methyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2-methylpyrazol-3-one?
The InChIKey is QPLLZKQFWSEFID-CLFYSBASSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-5-10-8(12(18)16(3)14-10)7-9-11(6-2)15-17(4)13(9)19/h7,14H,5-6H2,1-4H3/b9-7-.
What are the key properties of (4Z)-5-ethyl-4-[(5-ethyl-2-methyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2-methylpyrazol-3-one?
(4Z)-5-ethyl-4-[(5-ethyl-2-methyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2-methylpyrazol-3-one has a molecular weight of 262.31 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-ethyl-4-[(5-ethyl-2-methyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2-methylpyrazol-3-one is sourced from PubChem (CID 20748021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).