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

C15H18N4O2 — CID 54003218

IUPAC4-[5-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-dimethylpyrazol-3-one
SMILESCC1=NN(C)C(=O)C1=CC=CC=Cc1c(C)[nH]n(C)c1=O
InChIInChI=1S/C15H18N4O2/c1-10-12(14(20)18(3)16-10)8-6-5-7-9-13-11(2)17-19(4)15(13)21/h5-9,16H,1-4H3
InChIKeyVNMJOAUUZLZZCV-UHFFFAOYSA-N
MW286.34 g/mol
LogP1.37
Rot. Bonds3

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

4-[5-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-dimethylpyrazol-3-one (PubChem CID 54003218) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 4-[5-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-dimethylpyrazol-3-one.

Molecular Properties

Compound Name4-[5-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-dimethylpyrazol-3-one
PubChem CID54003218
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Name4-[5-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-dimethylpyrazol-3-one
SMILESCC1=NN(C)C(=O)C1=CC=CC=Cc1c(C)[nH]n(C)c1=O
InChIInChI=1S/C15H18N4O2/c1-10-12(14(20)18(3)16-10)8-6-5-7-9-13-11(2)17-19(4)15(13)21/h5-9,16H,1-4H3
InChIKeyVNMJOAUUZLZZCV-UHFFFAOYSA-N
XLogP1.37
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 51.37
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-dimethylpyrazol-3-one?
The IUPAC name of 4-[5-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-dimethylpyrazol-3-one (CID 54003218) is 4-[5-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-dimethylpyrazol-3-one.
What is the SMILES notation for 4-[5-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-dimethylpyrazol-3-one?
The canonical SMILES for 4-[5-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-dimethylpyrazol-3-one is CC1=NN(C)C(=O)C1=CC=CC=Cc1c(C)[nH]n(C)c1=O.
What is the InChIKey of 4-[5-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-dimethylpyrazol-3-one?
The InChIKey is VNMJOAUUZLZZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-10-12(14(20)18(3)16-10)8-6-5-7-9-13-11(2)17-19(4)15(13)21/h5-9,16H,1-4H3.
What are the key properties of 4-[5-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-dimethylpyrazol-3-one?
4-[5-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-dimethylpyrazol-3-one has a molecular weight of 286.34 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-dimethylpyrazol-3-one is sourced from PubChem (CID 54003218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).