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

C13H16N4O2 — CID 18710830

IUPAC(4E)-4-[(E)-3-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-2,5-dimethylpyrazol-3-one
SMILESCC1=NN(C)C(=O)/C1=C/C=C/c1c(C)[nH]n(C)c1=O
InChIInChI=1S/C13H16N4O2/c1-8-10(12(18)16(3)14-8)6-5-7-11-9(2)15-17(4)13(11)19/h5-7,14H,1-4H3/b6-5+,11-7+
InChIKeyVSHOYZKGZDAKFH-LCAICKDSSA-N
MW260.30 g/mol
LogP0.81
Rot. Bonds2

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

(4E)-4-[(E)-3-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-2,5-dimethylpyrazol-3-one (PubChem CID 18710830) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is (4E)-4-[(E)-3-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-2,5-dimethylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(E)-3-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-2,5-dimethylpyrazol-3-one
PubChem CID18710830
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name(4E)-4-[(E)-3-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-2,5-dimethylpyrazol-3-one
SMILESCC1=NN(C)C(=O)/C1=C/C=C/c1c(C)[nH]n(C)c1=O
InChIInChI=1S/C13H16N4O2/c1-8-10(12(18)16(3)14-8)6-5-7-11-9(2)15-17(4)13(11)19/h5-7,14H,1-4H3/b6-5+,11-7+
InChIKeyVSHOYZKGZDAKFH-LCAICKDSSA-N
XLogP0.81
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.81
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 (4E)-4-[(E)-3-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-2,5-dimethylpyrazol-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
(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
(4Z)-N,1-dimethyl-4-[(E)-3-[2-methyl-5-(methylcarbamoyl)-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazole-3-carboxamide
CID 15963402
(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)-2-(2-hydroxyethyl)-4-[(E)-3-[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-methylpyrazol-3-one
CID 22623438
(4Z)-2-(2-hydroxyethyl)-4-[(2E,4E)-5-[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-methylpyrazol-3-one
CID 22623446
(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-1,3,4-trienyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 53800253
4-[5-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-dimethylpyrazol-3-one
CID 54003218

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(E)-3-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-2,5-dimethylpyrazol-3-one?
The IUPAC name of (4E)-4-[(E)-3-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-2,5-dimethylpyrazol-3-one (CID 18710830) is (4E)-4-[(E)-3-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-2,5-dimethylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[(E)-3-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-2,5-dimethylpyrazol-3-one?
The canonical SMILES for (4E)-4-[(E)-3-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-2,5-dimethylpyrazol-3-one is CC1=NN(C)C(=O)/C1=C/C=C/c1c(C)[nH]n(C)c1=O.
What is the InChIKey of (4E)-4-[(E)-3-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-2,5-dimethylpyrazol-3-one?
The InChIKey is VSHOYZKGZDAKFH-LCAICKDSSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-8-10(12(18)16(3)14-8)6-5-7-11-9(2)15-17(4)13(11)19/h5-7,14H,1-4H3/b6-5+,11-7+.
What are the key properties of (4E)-4-[(E)-3-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-2,5-dimethylpyrazol-3-one?
(4E)-4-[(E)-3-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-2,5-dimethylpyrazol-3-one has a molecular weight of 260.30 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(E)-3-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-2,5-dimethylpyrazol-3-one is sourced from PubChem (CID 18710830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).