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

C18H16N2O3 — CID 135511554

IUPAC(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1cccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c1O
InChIInChI=1S/C18H16N2O3/c1-12-15(11-13-7-6-10-16(23-2)17(13)21)18(22)20(19-12)14-8-4-3-5-9-14/h3-11,21H,1-2H3/b15-11+
InChIKeyGCWMEIGAYZAGAU-RVDMUPIBSA-N
MW308.34 g/mol
LogP3.21
Rot. Bonds3

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

(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 135511554) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID135511554
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1cccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c1O
InChIInChI=1S/C18H16N2O3/c1-12-15(11-13-7-6-10-16(23-2)17(13)21)18(22)20(19-12)14-8-4-3-5-9-14/h3-11,21H,1-2H3/b15-11+
InChIKeyGCWMEIGAYZAGAU-RVDMUPIBSA-N
XLogP3.21
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.21
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'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 135511554) is (4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is COc1cccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c1O.
What is the InChIKey of (4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is GCWMEIGAYZAGAU-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-12-15(11-13-7-6-10-16(23-2)17(13)21)18(22)20(19-12)14-8-4-3-5-9-14/h3-11,21H,1-2H3/b15-11+.
What are the key properties of (4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 308.34 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 135511554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).