ethyl 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate

C21H16BrF3N2O4 — CID 2266844

IUPACethyl 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(OC)c(Br)c3)C2=O)cc1
InChIInChI=1S/C21H16BrF3N2O4/c1-3-31-20(29)13-5-7-14(8-6-13)27-19(28)15(18(26-27)21(23,24)25)10-12-4-9-17(30-2)16(22)11-12/h4-11H,3H2,1-2H3/b15-10-
InChIKeyXWGGLRKPDFLOBR-GDNBJRDFSA-N
MW497.27 g/mol
LogP4.98
Rot. Bonds5

About ethyl 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate

ethyl 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate (PubChem CID 2266844) has the molecular formula C21H16BrF3N2O4 and a molecular weight of 497.27 g/mol. Its IUPAC name is ethyl 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
PubChem CID2266844
Molecular FormulaC21H16BrF3N2O4
Molecular Weight497.27 g/mol
Exact Mass496.02
IUPAC Nameethyl 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(OC)c(Br)c3)C2=O)cc1
InChIInChI=1S/C21H16BrF3N2O4/c1-3-31-20(29)13-5-7-14(8-6-13)27-19(28)15(18(26-27)21(23,24)25)10-12-4-9-17(30-2)16(22)11-12/h4-11H,3H2,1-2H3/b15-10-
InChIKeyXWGGLRKPDFLOBR-GDNBJRDFSA-N
XLogP4.98
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.27
LogP ≤ 54.98
H-Bond Donors ≤ 50
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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Related Compounds

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
ethyl 4-[4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 3486875
[2-methoxy-4-[[5-oxo-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]phenyl] propanoate
CID 3381174
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one
CID 4683333
(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one
CID 135579326
propan-2-yl 4-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 1016253
ethyl 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 5428638
2-(4-bromophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1333642
ethyl (4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazole-3-carboxylate
CID 6154845
4-[(4E)-4-[[3-(hydroxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 6489128

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate (CID 2266844) is ethyl 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate is CCOC(=O)c1ccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(OC)c(Br)c3)C2=O)cc1.
What is the InChIKey of ethyl 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The InChIKey is XWGGLRKPDFLOBR-GDNBJRDFSA-N. The full InChI is InChI=1S/C21H16BrF3N2O4/c1-3-31-20(29)13-5-7-14(8-6-13)27-19(28)15(18(26-27)21(23,24)25)10-12-4-9-17(30-2)16(22)11-12/h4-11H,3H2,1-2H3/b15-10-.
What are the key properties of ethyl 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
ethyl 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate has a molecular weight of 497.27 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 2266844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).