(4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

C18H15BrN2O2 — CID 5286689

IUPAC(4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1Br
InChIInChI=1S/C18H15BrN2O2/c1-12-15(10-13-8-9-17(23-2)16(19)11-13)18(22)21(20-12)14-6-4-3-5-7-14/h3-11H,1-2H3/b15-10+
InChIKeyUGDBBQKBNABSRQ-XNTDXEJSSA-N
MW371.23 g/mol
LogP4.26
Rot. Bonds3

About (4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

(4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 5286689) has the molecular formula C18H15BrN2O2 and a molecular weight of 371.23 g/mol. Its IUPAC name is (4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID5286689
Molecular FormulaC18H15BrN2O2
Molecular Weight371.23 g/mol
Exact Mass370.03
IUPAC Name(4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1Br
InChIInChI=1S/C18H15BrN2O2/c1-12-15(10-13-8-9-17(23-2)16(19)11-13)18(22)21(20-12)14-6-4-3-5-7-14/h3-11H,1-2H3/b15-10+
InChIKeyUGDBBQKBNABSRQ-XNTDXEJSSA-N
XLogP4.26
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 54.26
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)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 5286689) is (4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is COc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1Br.
What is the InChIKey of (4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is UGDBBQKBNABSRQ-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H15BrN2O2/c1-12-15(10-13-8-9-17(23-2)16(19)11-13)18(22)21(20-12)14-6-4-3-5-7-14/h3-11H,1-2H3/b15-10+.
What are the key properties of (4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 371.23 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 5286689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).