(4E)-2-(2-hydroxybenzoyl)-4-[(4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one

C19H16N2O4 — CID 5351408

IUPAC(4E)-2-(2-hydroxybenzoyl)-4-[(4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCOc1ccc(/C=C2/C(=O)N(C(=O)c3ccccc3O)N=C2C)cc1
InChIInChI=1S/C19H16N2O4/c1-12-16(11-13-7-9-14(25-2)10-8-13)19(24)21(20-12)18(23)15-5-3-4-6-17(15)22/h3-11,22H,1-2H3/b16-11+
InChIKeyLZEFZWQMDTZXAX-LFIBNONCSA-N
MW336.35 g/mol
LogP2.84
Rot. Bonds3

About (4E)-2-(2-hydroxybenzoyl)-4-[(4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one

(4E)-2-(2-hydroxybenzoyl)-4-[(4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one (PubChem CID 5351408) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is (4E)-2-(2-hydroxybenzoyl)-4-[(4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(2-hydroxybenzoyl)-4-[(4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
PubChem CID5351408
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name(4E)-2-(2-hydroxybenzoyl)-4-[(4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCOc1ccc(/C=C2/C(=O)N(C(=O)c3ccccc3O)N=C2C)cc1
InChIInChI=1S/C19H16N2O4/c1-12-16(11-13-7-9-14(25-2)10-8-13)19(24)21(20-12)18(23)15-5-3-4-6-17(15)22/h3-11,22H,1-2H3/b16-11+
InChIKeyLZEFZWQMDTZXAX-LFIBNONCSA-N
XLogP2.84
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.84
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-hydroxyphenyl)methanone
CID 3098837
(4E)-2-(2-hydroxybenzoyl)-4-[(3-hydroxyphenyl)methylene]-5-methyl-pyrazol-3-one
CID 5467417
1-[(2-Hydroxyphenyl)carbonyl]-4-[(3,4-dimethoxyphenyl)methylene]-3-methyl-2-pyrazolin-5-one
CID 5467419
(4E)-2-(2-hydroxybenzoyl)-4-[(2-hydroxyphenyl)methylene]-5-methyl-pyrazol-3-one
CID 135499334
(4E)-2-(2-hydroxybenzoyl)-4-[(4-hydroxyphenyl)methylene]-5-methyl-pyrazol-3-one
CID 135499335
(4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylene]pyrazol-3-one
CID 5467421
3-[(2-Methoxy-benzoyl)-hydrazono]-N-(4-methoxy-benzyl)-butyramide
CID 9591923
(4E)-2-(2-hydroxybenzoyl)-4-[(4-hydroxy-3-methoxy-phenyl)methylene]-5-methyl-pyrazol-3-one
CID 135499336
2-hydroxy-N-[3-(4-methoxyphenyl)prop-2-enoyl]benzamide
CID 740401
1-[(2-Hydroxyphenyl)carbonyl]-3-methyl-2-pyrazolin-5-one
CID 5195985
[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl](4-methoxyphenyl)methanone
CID 2857944
2-hydroxy-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]benzamide
CID 740404

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2-hydroxybenzoyl)-4-[(4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4E)-2-(2-hydroxybenzoyl)-4-[(4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one (CID 5351408) is (4E)-2-(2-hydroxybenzoyl)-4-[(4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4E)-2-(2-hydroxybenzoyl)-4-[(4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4E)-2-(2-hydroxybenzoyl)-4-[(4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one is COc1ccc(/C=C2/C(=O)N(C(=O)c3ccccc3O)N=C2C)cc1.
What is the InChIKey of (4E)-2-(2-hydroxybenzoyl)-4-[(4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The InChIKey is LZEFZWQMDTZXAX-LFIBNONCSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-12-16(11-13-7-9-14(25-2)10-8-13)19(24)21(20-12)18(23)15-5-3-4-6-17(15)22/h3-11,22H,1-2H3/b16-11+.
What are the key properties of (4E)-2-(2-hydroxybenzoyl)-4-[(4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
(4E)-2-(2-hydroxybenzoyl)-4-[(4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one has a molecular weight of 336.35 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2-hydroxybenzoyl)-4-[(4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 5351408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).