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

C7H10N2O2 — CID 143599604

IUPAC(4E)-4-(methoxymethylidene)-2,5-dimethylpyrazol-3-one
SMILESCO/C=C1/C(=O)N(C)N=C1C
InChIInChI=1S/C7H10N2O2/c1-5-6(4-11-3)7(10)9(2)8-5/h4H,1-3H3/b6-4+
InChIKeyGJVVGEGHFNWQKQ-GQCTYLIASA-N
MW154.17 g/mol
LogP0.36
Rot. Bonds1

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

(4E)-4-(methoxymethylidene)-2,5-dimethylpyrazol-3-one (PubChem CID 143599604) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is (4E)-4-(methoxymethylidene)-2,5-dimethylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-(methoxymethylidene)-2,5-dimethylpyrazol-3-one
PubChem CID143599604
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name(4E)-4-(methoxymethylidene)-2,5-dimethylpyrazol-3-one
SMILESCO/C=C1/C(=O)N(C)N=C1C
InChIInChI=1S/C7H10N2O2/c1-5-6(4-11-3)7(10)9(2)8-5/h4H,1-3H3/b6-4+
InChIKeyGJVVGEGHFNWQKQ-GQCTYLIASA-N
XLogP0.36
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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
sodium (E)-(1,3-dimethyl-5-oxopyrazol-4-ylidene)methanolate
CID 20576615
2,5-Dimethyl-4-methylidenepyrazol-3-one
CID 20614787
sodium (Z)-(1,3-dimethyl-5-oxopyrazol-4-ylidene)methanolate
CID 59050990
(E)-ethoxy-(1,1,3-trimethyl-5-oxopyrazol-1-ium-4-ylidene)methanolate
CID 12678694
4-(Ethoxyethylidene)-1,3-dimethyl-1,2-diazolin-5-one
CID 27276397
4-(1-Ethoxyethylidene)-2,5-dimethylpyrazol-3-one
CID 74523708

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(methoxymethylidene)-2,5-dimethylpyrazol-3-one?
The IUPAC name of (4E)-4-(methoxymethylidene)-2,5-dimethylpyrazol-3-one (CID 143599604) is (4E)-4-(methoxymethylidene)-2,5-dimethylpyrazol-3-one.
What is the SMILES notation for (4E)-4-(methoxymethylidene)-2,5-dimethylpyrazol-3-one?
The canonical SMILES for (4E)-4-(methoxymethylidene)-2,5-dimethylpyrazol-3-one is CO/C=C1/C(=O)N(C)N=C1C.
What is the InChIKey of (4E)-4-(methoxymethylidene)-2,5-dimethylpyrazol-3-one?
The InChIKey is GJVVGEGHFNWQKQ-GQCTYLIASA-N. The full InChI is InChI=1S/C7H10N2O2/c1-5-6(4-11-3)7(10)9(2)8-5/h4H,1-3H3/b6-4+.
What are the key properties of (4E)-4-(methoxymethylidene)-2,5-dimethylpyrazol-3-one?
(4E)-4-(methoxymethylidene)-2,5-dimethylpyrazol-3-one has a molecular weight of 154.17 g/mol, XLogP of 0.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(methoxymethylidene)-2,5-dimethylpyrazol-3-one is sourced from PubChem (CID 143599604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).