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

C21H16ClF3N2O5 — CID 4260772

IUPACethyl 4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2N=C(C(F)(F)F)C(=Cc3cc(Cl)c(O)c(OC)c3)C2=O)cc1
InChIInChI=1S/C21H16ClF3N2O5/c1-3-32-20(30)12-4-6-13(7-5-12)27-19(29)14(18(26-27)21(23,24)25)8-11-9-15(22)17(28)16(10-11)31-2/h4-10,28H,3H2,1-2H3
InChIKeyJBNWSSBKZRGULN-UHFFFAOYSA-N
MW468.82 g/mol
LogP4.58
Rot. Bonds5

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

ethyl 4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate (PubChem CID 4260772) has the molecular formula C21H16ClF3N2O5 and a molecular weight of 468.82 g/mol. Its IUPAC name is ethyl 4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
PubChem CID4260772
Molecular FormulaC21H16ClF3N2O5
Molecular Weight468.82 g/mol
Exact Mass468.07
IUPAC Nameethyl 4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2N=C(C(F)(F)F)C(=Cc3cc(Cl)c(O)c(OC)c3)C2=O)cc1
InChIInChI=1S/C21H16ClF3N2O5/c1-3-32-20(30)12-4-6-13(7-5-12)27-19(29)14(18(26-27)21(23,24)25)8-11-9-15(22)17(28)16(10-11)31-2/h4-10,28H,3H2,1-2H3
InChIKeyJBNWSSBKZRGULN-UHFFFAOYSA-N
XLogP4.58
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.82
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl 4-[(4Z)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 135601228
ethyl 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 2266844
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one
CID 4683333
ethyl 4-[4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 3486875
(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one
CID 135579326
4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 135440744
4-[(4Z)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 135500273
4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 1273153
(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 135400272
[2-methoxy-4-[[5-oxo-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]phenyl] propanoate
CID 3381174
5-tert-butyl-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenylpyrazol-3-one
CID 5103168
ethyl 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 5428638

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate (CID 4260772) is ethyl 4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate is CCOC(=O)c1ccc(N2N=C(C(F)(F)F)C(=Cc3cc(Cl)c(O)c(OC)c3)C2=O)cc1.
What is the InChIKey of ethyl 4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The InChIKey is JBNWSSBKZRGULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O5/c1-3-32-20(30)12-4-6-13(7-5-12)27-19(29)14(18(26-27)21(23,24)25)8-11-9-15(22)17(28)16(10-11)31-2/h4-10,28H,3H2,1-2H3.
What are the key properties of ethyl 4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
ethyl 4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate has a molecular weight of 468.82 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 4260772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).