(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one

C19H13BrClF3N2O3 — CID 135579326

IUPAC(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one
SMILESCCOc1cc(/C=C2\C(=O)N(c3ccc(Cl)cc3)N=C2C(F)(F)F)cc(Br)c1O
InChIInChI=1S/C19H13BrClF3N2O3/c1-2-29-15-9-10(8-14(20)16(15)27)7-13-17(19(22,23)24)25-26(18(13)28)12-5-3-11(21)4-6-12/h3-9,27H,2H2,1H3/b13-7-
InChIKeyWMCZMJAOOMDDTJ-QPEQYQDCSA-N
MW489.68 g/mol
LogP5.56
Rot. Bonds4

About (4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one

(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one (PubChem CID 135579326) has the molecular formula C19H13BrClF3N2O3 and a molecular weight of 489.68 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one
PubChem CID135579326
Molecular FormulaC19H13BrClF3N2O3
Molecular Weight489.68 g/mol
Exact Mass487.98
IUPAC Name(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one
SMILESCCOc1cc(/C=C2\C(=O)N(c3ccc(Cl)cc3)N=C2C(F)(F)F)cc(Br)c1O
InChIInChI=1S/C19H13BrClF3N2O3/c1-2-29-15-9-10(8-14(20)16(15)27)7-13-17(19(22,23)24)25-26(18(13)28)12-5-3-11(21)4-6-12/h3-9,27H,2H2,1H3/b13-7-
InChIKeyWMCZMJAOOMDDTJ-QPEQYQDCSA-N
XLogP5.56
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.68
LogP ≤ 55.56
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]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one
CID 4683333
2-(4-chlorophenyl)-4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one
CID 2920404
4-[(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 1364534
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
ethyl 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 2266844
5-[[1-(4-chlorophenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one
CID 4207962
(4E)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 137150926
4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 1273153
(4E)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-chlorophenyl)-5-methylpyrazol-3-one
CID 135810486
(4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)-5-methylpyrazol-3-one
CID 135642591
(4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 137086153

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one?
The IUPAC name of (4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one (CID 135579326) is (4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one.
What is the SMILES notation for (4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one?
The canonical SMILES for (4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one is CCOc1cc(/C=C2\C(=O)N(c3ccc(Cl)cc3)N=C2C(F)(F)F)cc(Br)c1O.
What is the InChIKey of (4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one?
The InChIKey is WMCZMJAOOMDDTJ-QPEQYQDCSA-N. The full InChI is InChI=1S/C19H13BrClF3N2O3/c1-2-29-15-9-10(8-14(20)16(15)27)7-13-17(19(22,23)24)25-26(18(13)28)12-5-3-11(21)4-6-12/h3-9,27H,2H2,1H3/b13-7-.
What are the key properties of (4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one?
(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one has a molecular weight of 489.68 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one is sourced from PubChem (CID 135579326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).