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

C19H18N2O4 — CID 135533680

IUPAC(4E)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(OC)c1O
InChIInChI=1S/C19H18N2O4/c1-12-15(19(23)21(20-12)14-7-5-4-6-8-14)9-13-10-16(24-2)18(22)17(11-13)25-3/h4-11,22H,1-3H3/b15-9+
InChIKeyIPQASVQJNAYICK-OQLLNIDSSA-N
MW338.36 g/mol
LogP3.22
Rot. Bonds4

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

(4E)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 135533680) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is (4E)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID135533680
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name(4E)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(OC)c1O
InChIInChI=1S/C19H18N2O4/c1-12-15(19(23)21(20-12)14-7-5-4-6-8-14)9-13-10-16(24-2)18(22)17(11-13)25-3/h4-11,22H,1-3H3/b15-9+
InChIKeyIPQASVQJNAYICK-OQLLNIDSSA-N
XLogP3.22
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 135533680) is (4E)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is COc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(OC)c1O.
What is the InChIKey of (4E)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is IPQASVQJNAYICK-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-12-15(19(23)21(20-12)14-7-5-4-6-8-14)9-13-10-16(24-2)18(22)17(11-13)25-3/h4-11,22H,1-3H3/b15-9+.
What are the key properties of (4E)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4E)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 338.36 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 135533680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).