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

C19H16N2O5 — CID 135499336

IUPAC(4E)-2-(2-hydroxybenzoyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCOc1cc(/C=C2/C(=O)N(C(=O)c3ccccc3O)N=C2C)ccc1O
InChIInChI=1S/C19H16N2O5/c1-11-14(9-12-7-8-16(23)17(10-12)26-2)19(25)21(20-11)18(24)13-5-3-4-6-15(13)22/h3-10,22-23H,1-2H3/b14-9+
InChIKeyURAHCRSLMJYETI-NTEUORMPSA-N
MW352.35 g/mol
LogP2.55
Rot. Bonds3

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

(4E)-2-(2-hydroxybenzoyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one (PubChem CID 135499336) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is (4E)-2-(2-hydroxybenzoyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(2-hydroxybenzoyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
PubChem CID135499336
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name(4E)-2-(2-hydroxybenzoyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCOc1cc(/C=C2/C(=O)N(C(=O)c3ccccc3O)N=C2C)ccc1O
InChIInChI=1S/C19H16N2O5/c1-11-14(9-12-7-8-16(23)17(10-12)26-2)19(25)21(20-11)18(24)13-5-3-4-6-15(13)22/h3-10,22-23H,1-2H3/b14-9+
InChIKeyURAHCRSLMJYETI-NTEUORMPSA-N
XLogP2.55
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2-hydroxybenzoyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4E)-2-(2-hydroxybenzoyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one (CID 135499336) is (4E)-2-(2-hydroxybenzoyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4E)-2-(2-hydroxybenzoyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4E)-2-(2-hydroxybenzoyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one is COc1cc(/C=C2/C(=O)N(C(=O)c3ccccc3O)N=C2C)ccc1O.
What is the InChIKey of (4E)-2-(2-hydroxybenzoyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The InChIKey is URAHCRSLMJYETI-NTEUORMPSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-11-14(9-12-7-8-16(23)17(10-12)26-2)19(25)21(20-11)18(24)13-5-3-4-6-15(13)22/h3-10,22-23H,1-2H3/b14-9+.
What are the key properties of (4E)-2-(2-hydroxybenzoyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
(4E)-2-(2-hydroxybenzoyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one has a molecular weight of 352.35 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2-hydroxybenzoyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 135499336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).