(4E)-4-ethylidene-2,5-dimethylpyrazol-3-one

C7H10N2O — CID 20764738

IUPAC(4E)-4-ethylidene-2,5-dimethylpyrazol-3-one
SMILESC/C=C1/C(=O)N(C)N=C1C
InChIInChI=1S/C7H10N2O/c1-4-6-5(2)8-9(3)7(6)10/h4H,1-3H3/b6-4+
InChIKeyTVUFKWORVSNCHE-GQCTYLIASA-N
MW138.17 g/mol
LogP0.78
Rot. Bonds

About (4E)-4-ethylidene-2,5-dimethylpyrazol-3-one

(4E)-4-ethylidene-2,5-dimethylpyrazol-3-one (PubChem CID 20764738) has the molecular formula C7H10N2O and a molecular weight of 138.17 g/mol. Its IUPAC name is (4E)-4-ethylidene-2,5-dimethylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-ethylidene-2,5-dimethylpyrazol-3-one
PubChem CID20764738
Molecular FormulaC7H10N2O
Molecular Weight138.17 g/mol
Exact Mass138.08
IUPAC Name(4E)-4-ethylidene-2,5-dimethylpyrazol-3-one
SMILESC/C=C1/C(=O)N(C)N=C1C
InChIInChI=1S/C7H10N2O/c1-4-6-5(2)8-9(3)7(6)10/h4H,1-3H3/b6-4+
InChIKeyTVUFKWORVSNCHE-GQCTYLIASA-N
XLogP0.78
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

3-Methyl-4-methylidenedimethylamino-1h-pyrazol-5-one
CID 129872532
4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-methylpyridazin-3-one
CID 135816733
(4E)-4-ethylidene-3-methyl-1H-pyrazol-5-one
CID 12451774
2,4,5,6-Tetramethylpyridazin-3-one
CID 18683336
2,5-Dimethyl-4-methylidenepyrazol-3-one
CID 20614787
4-Ethylidene-2,5-dimethylpyrazol-3-one
CID 22950815
2,5-Dimethyl-4-propan-2-ylidenepyrazol-3-one
CID 22950817
5-Methyl-4-methylidene-2-propylpyrazol-3-one
CID 57823737
2,4,6-Trimethylpyridazin-3-one
CID 58694571
4-Ethyl-2,6-dimethylpyridazin-3-one
CID 59120442
2,5-Dimethyl-4-prop-2-enylidenepyrazol-3-one;yttrium
CID 59872787
4-Ethylidene-2,5-dimethylpyrazol-3-one;yttrium
CID 59878742

Frequently Asked Questions

What is the IUPAC name of (4E)-4-ethylidene-2,5-dimethylpyrazol-3-one?
The IUPAC name of (4E)-4-ethylidene-2,5-dimethylpyrazol-3-one (CID 20764738) is (4E)-4-ethylidene-2,5-dimethylpyrazol-3-one.
What is the SMILES notation for (4E)-4-ethylidene-2,5-dimethylpyrazol-3-one?
The canonical SMILES for (4E)-4-ethylidene-2,5-dimethylpyrazol-3-one is C/C=C1/C(=O)N(C)N=C1C.
What is the InChIKey of (4E)-4-ethylidene-2,5-dimethylpyrazol-3-one?
The InChIKey is TVUFKWORVSNCHE-GQCTYLIASA-N. The full InChI is InChI=1S/C7H10N2O/c1-4-6-5(2)8-9(3)7(6)10/h4H,1-3H3/b6-4+.
What are the key properties of (4E)-4-ethylidene-2,5-dimethylpyrazol-3-one?
(4E)-4-ethylidene-2,5-dimethylpyrazol-3-one has a molecular weight of 138.17 g/mol, XLogP of 0.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-ethylidene-2,5-dimethylpyrazol-3-one is sourced from PubChem (CID 20764738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).