(4E)-2-(3-bromophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one

C19H17BrN2O4 — CID 135810472

IUPAC(4E)-2-(3-bromophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCOc1cc(/C=C2/C(=O)N(c3cccc(Br)c3)N=C2C)cc(OC)c1O
InChIInChI=1S/C19H17BrN2O4/c1-11-15(7-12-8-16(25-2)18(23)17(9-12)26-3)19(24)22(21-11)14-6-4-5-13(20)10-14/h4-10,23H,1-3H3/b15-7+
InChIKeyIVIHPZLBUDTFNS-VIZOYTHASA-N
MW417.26 g/mol
LogP3.98
Rot. Bonds4

About (4E)-2-(3-bromophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one

(4E)-2-(3-bromophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one (PubChem CID 135810472) has the molecular formula C19H17BrN2O4 and a molecular weight of 417.26 g/mol. Its IUPAC name is (4E)-2-(3-bromophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(3-bromophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
PubChem CID135810472
Molecular FormulaC19H17BrN2O4
Molecular Weight417.26 g/mol
Exact Mass416.04
IUPAC Name(4E)-2-(3-bromophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCOc1cc(/C=C2/C(=O)N(c3cccc(Br)c3)N=C2C)cc(OC)c1O
InChIInChI=1S/C19H17BrN2O4/c1-11-15(7-12-8-16(25-2)18(23)17(9-12)26-3)19(24)22(21-11)14-6-4-5-13(20)10-14/h4-10,23H,1-3H3/b15-7+
InChIKeyIVIHPZLBUDTFNS-VIZOYTHASA-N
XLogP3.98
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 53.98
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'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3-bromophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4E)-2-(3-bromophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one (CID 135810472) is (4E)-2-(3-bromophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4E)-2-(3-bromophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4E)-2-(3-bromophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one is COc1cc(/C=C2/C(=O)N(c3cccc(Br)c3)N=C2C)cc(OC)c1O.
What is the InChIKey of (4E)-2-(3-bromophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The InChIKey is IVIHPZLBUDTFNS-VIZOYTHASA-N. The full InChI is InChI=1S/C19H17BrN2O4/c1-11-15(7-12-8-16(25-2)18(23)17(9-12)26-3)19(24)22(21-11)14-6-4-5-13(20)10-14/h4-10,23H,1-3H3/b15-7+.
What are the key properties of (4E)-2-(3-bromophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one?
(4E)-2-(3-bromophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one has a molecular weight of 417.26 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3-bromophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 135810472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).