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

C18H14N2O4 — CID 135499335

IUPAC(4E)-2-(2-hydroxybenzoyl)-4-[(4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(C(=O)c2ccccc2O)C(=O)/C1=C/c1ccc(O)cc1
InChIInChI=1S/C18H14N2O4/c1-11-15(10-12-6-8-13(21)9-7-12)18(24)20(19-11)17(23)14-4-2-3-5-16(14)22/h2-10,21-22H,1H3/b15-10+
InChIKeyMZQWCAPKLLGVAL-XNTDXEJSSA-N
MW322.32 g/mol
LogP2.54
Rot. Bonds2

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

(4E)-2-(2-hydroxybenzoyl)-4-[(4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one (PubChem CID 135499335) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is (4E)-2-(2-hydroxybenzoyl)-4-[(4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(2-hydroxybenzoyl)-4-[(4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
PubChem CID135499335
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name(4E)-2-(2-hydroxybenzoyl)-4-[(4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(C(=O)c2ccccc2O)C(=O)/C1=C/c1ccc(O)cc1
InChIInChI=1S/C18H14N2O4/c1-11-15(10-12-6-8-13(21)9-7-12)18(24)20(19-11)17(23)14-4-2-3-5-16(14)22/h2-10,21-22H,1H3/b15-10+
InChIKeyMZQWCAPKLLGVAL-XNTDXEJSSA-N
XLogP2.54
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.54
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2-hydroxybenzoyl)-4-[(4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4E)-2-(2-hydroxybenzoyl)-4-[(4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one (CID 135499335) is (4E)-2-(2-hydroxybenzoyl)-4-[(4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4E)-2-(2-hydroxybenzoyl)-4-[(4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4E)-2-(2-hydroxybenzoyl)-4-[(4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one is CC1=NN(C(=O)c2ccccc2O)C(=O)/C1=C/c1ccc(O)cc1.
What is the InChIKey of (4E)-2-(2-hydroxybenzoyl)-4-[(4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one?
The InChIKey is MZQWCAPKLLGVAL-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H14N2O4/c1-11-15(10-12-6-8-13(21)9-7-12)18(24)20(19-11)17(23)14-4-2-3-5-16(14)22/h2-10,21-22H,1H3/b15-10+.
What are the key properties of (4E)-2-(2-hydroxybenzoyl)-4-[(4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one?
(4E)-2-(2-hydroxybenzoyl)-4-[(4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one has a molecular weight of 322.32 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2-hydroxybenzoyl)-4-[(4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 135499335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).