(4E)-4-[(2-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

C18H16N2O2 — CID 5377598

IUPAC(4E)-4-[(2-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1ccccc1/C=C1/C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C18H16N2O2/c1-13-16(12-14-8-6-7-11-17(14)22-2)18(21)20(19-13)15-9-4-3-5-10-15/h3-12H,1-2H3/b16-12+
InChIKeyVVUUOSZAOBPVTG-FOWTUZBSSA-N
MW292.34 g/mol
LogP3.50
Rot. Bonds3

About (4E)-4-[(2-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

(4E)-4-[(2-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 5377598) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is (4E)-4-[(2-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(2-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID5377598
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name(4E)-4-[(2-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1ccccc1/C=C1/C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C18H16N2O2/c1-13-16(12-14-8-6-7-11-17(14)22-2)18(21)20(19-13)15-9-4-3-5-10-15/h3-12H,1-2H3/b16-12+
InChIKeyVVUUOSZAOBPVTG-FOWTUZBSSA-N
XLogP3.50
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.50
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-4-[(2-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 5377598) is (4E)-4-[(2-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[(2-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-4-[(2-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is COc1ccccc1/C=C1/C(=O)N(c2ccccc2)N=C1C.
What is the InChIKey of (4E)-4-[(2-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is VVUUOSZAOBPVTG-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-13-16(12-14-8-6-7-11-17(14)22-2)18(21)20(19-13)15-9-4-3-5-10-15/h3-12H,1-2H3/b16-12+.
What are the key properties of (4E)-4-[(2-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4E)-4-[(2-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 292.34 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 5377598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).