4-[1-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)ethylidene]-2,5-dimethylpyrazol-3-one

C12H16N4O2 — CID 54408872

IUPAC4-[1-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)ethylidene]-2,5-dimethylpyrazol-3-one
SMILESCC1=NN(C)C(=O)C1=C(C)c1c(C)[nH]n(C)c1=O
InChIInChI=1S/C12H16N4O2/c1-6(9-7(2)13-15(4)11(9)17)10-8(3)14-16(5)12(10)18/h13H,1-5H3
InChIKeyXLQWUKBHMBJVPH-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.64
Rot. Bonds1

About 4-[1-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)ethylidene]-2,5-dimethylpyrazol-3-one

4-[1-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)ethylidene]-2,5-dimethylpyrazol-3-one (PubChem CID 54408872) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 4-[1-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)ethylidene]-2,5-dimethylpyrazol-3-one.

Molecular Properties

Compound Name4-[1-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)ethylidene]-2,5-dimethylpyrazol-3-one
PubChem CID54408872
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name4-[1-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)ethylidene]-2,5-dimethylpyrazol-3-one
SMILESCC1=NN(C)C(=O)C1=C(C)c1c(C)[nH]n(C)c1=O
InChIInChI=1S/C12H16N4O2/c1-6(9-7(2)13-15(4)11(9)17)10-8(3)14-16(5)12(10)18/h13H,1-5H3
InChIKeyXLQWUKBHMBJVPH-UHFFFAOYSA-N
XLogP0.64
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.64
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'}

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Related Compounds

4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one
CID 2799575
(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)-5-ethyl-4-[(5-ethyl-2-methyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2-methylpyrazol-3-one
CID 20748021
(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
4-[3-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-2,5-dimethylpyrazol-3-one
CID 54355286
3-methyl-4-[3-methyl-5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one
CID 54460368
(4Z)-3-methyl-4-[3-methyl-5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one
CID 59929386

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)ethylidene]-2,5-dimethylpyrazol-3-one?
The IUPAC name of 4-[1-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)ethylidene]-2,5-dimethylpyrazol-3-one (CID 54408872) is 4-[1-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)ethylidene]-2,5-dimethylpyrazol-3-one.
What is the SMILES notation for 4-[1-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)ethylidene]-2,5-dimethylpyrazol-3-one?
The canonical SMILES for 4-[1-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)ethylidene]-2,5-dimethylpyrazol-3-one is CC1=NN(C)C(=O)C1=C(C)c1c(C)[nH]n(C)c1=O.
What is the InChIKey of 4-[1-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)ethylidene]-2,5-dimethylpyrazol-3-one?
The InChIKey is XLQWUKBHMBJVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-6(9-7(2)13-15(4)11(9)17)10-8(3)14-16(5)12(10)18/h13H,1-5H3.
What are the key properties of 4-[1-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)ethylidene]-2,5-dimethylpyrazol-3-one?
4-[1-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)ethylidene]-2,5-dimethylpyrazol-3-one has a molecular weight of 248.29 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)ethylidene]-2,5-dimethylpyrazol-3-one is sourced from PubChem (CID 54408872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).