(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one

C18H13BrCl2N2O3 — CID 135444157

IUPAC(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one
SMILESCOc1cc(/C=C2/C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)cc(Br)c1O
InChIInChI=1S/C18H13BrCl2N2O3/c1-9-12(5-10-6-13(19)17(24)16(7-10)26-2)18(25)23(22-9)11-3-4-14(20)15(21)8-11/h3-8,24H,1-2H3/b12-5+
InChIKeyGIBALRKUVAUZIA-LFYBBSHMSA-N
MW456.12 g/mol
LogP5.28
Rot. Bonds3

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

(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one (PubChem CID 135444157) has the molecular formula C18H13BrCl2N2O3 and a molecular weight of 456.12 g/mol. Its IUPAC name is (4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one
PubChem CID135444157
Molecular FormulaC18H13BrCl2N2O3
Molecular Weight456.12 g/mol
Exact Mass453.95
IUPAC Name(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one
SMILESCOc1cc(/C=C2/C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)cc(Br)c1O
InChIInChI=1S/C18H13BrCl2N2O3/c1-9-12(5-10-6-13(19)17(24)16(7-10)26-2)18(25)23(22-9)11-3-4-14(20)15(21)8-11/h3-8,24H,1-2H3/b12-5+
InChIKeyGIBALRKUVAUZIA-LFYBBSHMSA-N
XLogP5.28
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.12
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1047386
2-(3,4-dichlorophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one
CID 1021417
4-[(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 135481584
4-[(4Z)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 135500273
4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 135440744
4-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1324465
2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
CID 1104307
2-chloro-5-[4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135414141
(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 135400272
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one
CID 4683333
(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(2H-tetrazol-5-yl)pyrazol-3-one
CID 135643159
(4Z)-2-(3-chlorophenyl)-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 135452778

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one?
The IUPAC name of (4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one (CID 135444157) is (4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one?
The canonical SMILES for (4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one is COc1cc(/C=C2/C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)cc(Br)c1O.
What is the InChIKey of (4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one?
The InChIKey is GIBALRKUVAUZIA-LFYBBSHMSA-N. The full InChI is InChI=1S/C18H13BrCl2N2O3/c1-9-12(5-10-6-13(19)17(24)16(7-10)26-2)18(25)23(22-9)11-3-4-14(20)15(21)8-11/h3-8,24H,1-2H3/b12-5+.
What are the key properties of (4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one?
(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one has a molecular weight of 456.12 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one is sourced from PubChem (CID 135444157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).