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

C11H14N4O2 — CID 6710799

IUPAC(4Z)-4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one
SMILESCC1=NN(C)C(=O)/C1=C\c1c(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/b9-5-
InChIKeyVMGDYZZOXCHDAX-UITAMQMPSA-N
MW234.26 g/mol
LogP0.25
Rot. Bonds1

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

(4Z)-4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one (PubChem CID 6710799) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is (4Z)-4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one
PubChem CID6710799
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name(4Z)-4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one
SMILESCC1=NN(C)C(=O)/C1=C\c1c(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/b9-5-
InChIKeyVMGDYZZOXCHDAX-UITAMQMPSA-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 (4Z)-4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one?
The IUPAC name of (4Z)-4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one (CID 6710799) is (4Z)-4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one is CC1=NN(C)C(=O)/C1=C\c1c(C)[nH]n(C)c1=O.
What is the InChIKey of (4Z)-4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one?
The InChIKey is VMGDYZZOXCHDAX-UITAMQMPSA-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/b9-5-.
What are the key properties of (4Z)-4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one?
(4Z)-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 (4Z)-4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one is sourced from PubChem (CID 6710799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).