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

C19H18N2O2 — CID 6537808

IUPAC(4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCOc1ccc(/C=C2/C(=O)N(Cc3ccccc3)N=C2C)cc1
InChIInChI=1S/C19H18N2O2/c1-14-18(12-15-8-10-17(23-2)11-9-15)19(22)21(20-14)13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3/b18-12+
InChIKeyAZESONXFMWKZCC-LDADJPATSA-N
MW306.37 g/mol
LogP3.50
Rot. Bonds4

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

(4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one (PubChem CID 6537808) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
PubChem CID6537808
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name(4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCOc1ccc(/C=C2/C(=O)N(Cc3ccccc3)N=C2C)cc1
InChIInChI=1S/C19H18N2O2/c1-14-18(12-15-8-10-17(23-2)11-9-15)19(22)21(20-14)13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3/b18-12+
InChIKeyAZESONXFMWKZCC-LDADJPATSA-N
XLogP3.50
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one (CID 6537808) is (4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one is COc1ccc(/C=C2/C(=O)N(Cc3ccccc3)N=C2C)cc1.
What is the InChIKey of (4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The InChIKey is AZESONXFMWKZCC-LDADJPATSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-14-18(12-15-8-10-17(23-2)11-9-15)19(22)21(20-14)13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3/b18-12+.
What are the key properties of (4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
(4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one has a molecular weight of 306.37 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 6537808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).