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

C11H14N4O2 — CID 59922816

IUPAC3-ethyl-4-[(3-ethyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one
SMILESCCC1=NNC(=O)C1=Cc1c(CC)[nH][nH]c1=O
InChIInChI=1S/C11H14N4O2/c1-3-8-6(10(16)14-12-8)5-7-9(4-2)13-15-11(7)17/h5H,3-4H2,1-2H3,(H,14,16)(H2,13,15,17)
InChIKeyPLEDDAQIWUXSSC-UHFFFAOYSA-N
MW234.26 g/mol
LogP0.54
Rot. Bonds3

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

3-ethyl-4-[(3-ethyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one (PubChem CID 59922816) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 3-ethyl-4-[(3-ethyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-ethyl-4-[(3-ethyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one
PubChem CID59922816
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name3-ethyl-4-[(3-ethyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one
SMILESCCC1=NNC(=O)C1=Cc1c(CC)[nH][nH]c1=O
InChIInChI=1S/C11H14N4O2/c1-3-8-6(10(16)14-12-8)5-7-9(4-2)13-15-11(7)17/h5H,3-4H2,1-2H3,(H,14,16)(H2,13,15,17)
InChIKeyPLEDDAQIWUXSSC-UHFFFAOYSA-N
XLogP0.54
TPSA90.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one
CID 2799575
3-butyl-4-[(3-butyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one
CID 59938572
(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)-5-ethyl-4-[(5-ethyl-2-methyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2-methylpyrazol-3-one
CID 20748021
3-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one
CID 53669673
3-methyl-4-[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)prop-1-enylidene]-1H-pyrazol-5-one
CID 53825771
3-butyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one
CID 54068186
3-methyl-4-[3-methyl-5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one
CID 54460368
(4Z)-3-methyl-4-[5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one
CID 59037839
3-methyl-4-[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-5-one
CID 59077387
(4Z)-3-butyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one
CID 59904780

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[(3-ethyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one?
The IUPAC name of 3-ethyl-4-[(3-ethyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one (CID 59922816) is 3-ethyl-4-[(3-ethyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one.
What is the SMILES notation for 3-ethyl-4-[(3-ethyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one?
The canonical SMILES for 3-ethyl-4-[(3-ethyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one is CCC1=NNC(=O)C1=Cc1c(CC)[nH][nH]c1=O.
What is the InChIKey of 3-ethyl-4-[(3-ethyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one?
The InChIKey is PLEDDAQIWUXSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-3-8-6(10(16)14-12-8)5-7-9(4-2)13-15-11(7)17/h5H,3-4H2,1-2H3,(H,14,16)(H2,13,15,17).
What are the key properties of 3-ethyl-4-[(3-ethyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one?
3-ethyl-4-[(3-ethyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one has a molecular weight of 234.26 g/mol, XLogP of 0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[(3-ethyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one is sourced from PubChem (CID 59922816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).