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

C11H14N4O2 — CID 2799575

IUPAC4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one
SMILESCC1=NN(C)C(=O)C1=Cc1c(C)[nH]n(C)c1=O
InChIInChI=1S/C11H14N4O2/c1-6-8(10(16)14(3)12-6)5-9-7(2)13-15(4)11(9)17/h5,12H,1-4H3
InChIKeyVMGDYZZOXCHDAX-UHFFFAOYSA-N
MW234.26 g/mol
LogP0.25
Rot. Bonds1

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

4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one (PubChem CID 2799575) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one.

Molecular Properties

Compound Name4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one
PubChem CID2799575
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one
SMILESCC1=NN(C)C(=O)C1=Cc1c(C)[nH]n(C)c1=O
InChIInChI=1S/C11H14N4O2/c1-6-8(10(16)14(3)12-6)5-9-7(2)13-15(4)11(9)17/h5,12H,1-4H3
InChIKeyVMGDYZZOXCHDAX-UHFFFAOYSA-N
XLogP0.25
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.25
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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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one?
The IUPAC name of 4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one (CID 2799575) is 4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one.
What is the SMILES notation for 4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one?
The canonical SMILES for 4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one is CC1=NN(C)C(=O)C1=Cc1c(C)[nH]n(C)c1=O.
What is the InChIKey of 4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one?
The InChIKey is VMGDYZZOXCHDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-6-8(10(16)14(3)12-6)5-9-7(2)13-15(4)11(9)17/h5,12H,1-4H3.
What are the key properties of 4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one?
4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one has a molecular weight of 234.26 g/mol, XLogP of 0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one is sourced from PubChem (CID 2799575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).