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

C16H20N4O2 — CID 18717029

IUPAC4-[5-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)-3-methylpenta-2,4-dienylidene]-2,5-dimethylpyrazol-3-one
SMILESCC(C=Cc1c(C)[nH]n(C)c1=O)=CC=C1C(=O)N(C)N=C1C
InChIInChI=1S/C16H20N4O2/c1-10(6-8-13-11(2)17-19(4)15(13)21)7-9-14-12(3)18-20(5)16(14)22/h6-9,17H,1-5H3
InChIKeyZPKYMCXQFUHCSR-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.76
Rot. Bonds3

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

4-[5-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)-3-methylpenta-2,4-dienylidene]-2,5-dimethylpyrazol-3-one (PubChem CID 18717029) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-[5-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)-3-methylpenta-2,4-dienylidene]-2,5-dimethylpyrazol-3-one.

Molecular Properties

Compound Name4-[5-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)-3-methylpenta-2,4-dienylidene]-2,5-dimethylpyrazol-3-one
PubChem CID18717029
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name4-[5-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)-3-methylpenta-2,4-dienylidene]-2,5-dimethylpyrazol-3-one
SMILESCC(C=Cc1c(C)[nH]n(C)c1=O)=CC=C1C(=O)N(C)N=C1C
InChIInChI=1S/C16H20N4O2/c1-10(6-8-13-11(2)17-19(4)15(13)21)7-9-14-12(3)18-20(5)16(14)22/h6-9,17H,1-5H3
InChIKeyZPKYMCXQFUHCSR-UHFFFAOYSA-N
XLogP1.76
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.76
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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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
(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)-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-2,4-dienylidene]-2,5-dimethylpyrazol-3-one
CID 54003218

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)-3-methylpenta-2,4-dienylidene]-2,5-dimethylpyrazol-3-one?
The IUPAC name of 4-[5-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)-3-methylpenta-2,4-dienylidene]-2,5-dimethylpyrazol-3-one (CID 18717029) is 4-[5-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)-3-methylpenta-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)-3-methylpenta-2,4-dienylidene]-2,5-dimethylpyrazol-3-one?
The canonical SMILES for 4-[5-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)-3-methylpenta-2,4-dienylidene]-2,5-dimethylpyrazol-3-one is CC(C=Cc1c(C)[nH]n(C)c1=O)=CC=C1C(=O)N(C)N=C1C.
What is the InChIKey of 4-[5-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)-3-methylpenta-2,4-dienylidene]-2,5-dimethylpyrazol-3-one?
The InChIKey is ZPKYMCXQFUHCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-10(6-8-13-11(2)17-19(4)15(13)21)7-9-14-12(3)18-20(5)16(14)22/h6-9,17H,1-5H3.
What are the key properties of 4-[5-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)-3-methylpenta-2,4-dienylidene]-2,5-dimethylpyrazol-3-one?
4-[5-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)-3-methylpenta-2,4-dienylidene]-2,5-dimethylpyrazol-3-one has a molecular weight of 300.36 g/mol, XLogP of 1.76, 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)-3-methylpenta-2,4-dienylidene]-2,5-dimethylpyrazol-3-one is sourced from PubChem (CID 18717029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).