4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one

C18H11BrClF3N2O3 — CID 4683333

IUPAC4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one
SMILESCOc1cc(C=C2C(=O)N(c3ccc(Cl)cc3)N=C2C(F)(F)F)cc(Br)c1O
InChIInChI=1S/C18H11BrClF3N2O3/c1-28-14-8-9(7-13(19)15(14)26)6-12-16(18(21,22)23)24-25(17(12)27)11-4-2-10(20)3-5-11/h2-8,26H,1H3
InChIKeyOYHYTGIDDKQJGH-UHFFFAOYSA-N
MW475.65 g/mol
LogP5.17
Rot. Bonds3

About 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one

4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one (PubChem CID 4683333) has the molecular formula C18H11BrClF3N2O3 and a molecular weight of 475.65 g/mol. Its IUPAC name is 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one.

Molecular Properties

Compound Name4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one
PubChem CID4683333
Molecular FormulaC18H11BrClF3N2O3
Molecular Weight475.65 g/mol
Exact Mass473.96
IUPAC Name4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one
SMILESCOc1cc(C=C2C(=O)N(c3ccc(Cl)cc3)N=C2C(F)(F)F)cc(Br)c1O
InChIInChI=1S/C18H11BrClF3N2O3/c1-28-14-8-9(7-13(19)15(14)26)6-12-16(18(21,22)23)24-25(17(12)27)11-4-2-10(20)3-5-11/h2-8,26H,1H3
InChIKeyOYHYTGIDDKQJGH-UHFFFAOYSA-N
XLogP5.17
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.65
LogP ≤ 55.17
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

(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one
CID 135579326
4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 1273153
ethyl 4-[(4Z)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 135601228
ethyl 4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 4260772
(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one
CID 135444157
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1047386
5-[[1-(4-chlorophenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one
CID 4207962
ethyl 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 2266844
4-[(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 135481584
5-tert-butyl-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenylpyrazol-3-one
CID 5103168
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1068746
2-(4-chlorophenyl)-4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one
CID 2920404

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one?
The IUPAC name of 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one (CID 4683333) is 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one.
What is the SMILES notation for 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one?
The canonical SMILES for 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one is COc1cc(C=C2C(=O)N(c3ccc(Cl)cc3)N=C2C(F)(F)F)cc(Br)c1O.
What is the InChIKey of 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one?
The InChIKey is OYHYTGIDDKQJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrClF3N2O3/c1-28-14-8-9(7-13(19)15(14)26)6-12-16(18(21,22)23)24-25(17(12)27)11-4-2-10(20)3-5-11/h2-8,26H,1H3.
What are the key properties of 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one?
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one has a molecular weight of 475.65 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one is sourced from PubChem (CID 4683333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).