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

C20H16BrF3N2O3 — CID 4047112

IUPAC4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
SMILESCCOc1cc(C=C2C(=O)N(c3cccc(C(F)(F)F)c3)N=C2C)c(Br)cc1O
InChIInChI=1S/C20H16BrF3N2O3/c1-3-29-18-8-12(16(21)10-17(18)27)7-15-11(2)25-26(19(15)28)14-6-4-5-13(9-14)20(22,23)24/h4-10,27H,3H2,1-2H3
InChIKeyZRXRSQUELKJYGQ-UHFFFAOYSA-N
MW469.26 g/mol
LogP5.38
Rot. Bonds4

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

4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one (PubChem CID 4047112) has the molecular formula C20H16BrF3N2O3 and a molecular weight of 469.26 g/mol. Its IUPAC name is 4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
PubChem CID4047112
Molecular FormulaC20H16BrF3N2O3
Molecular Weight469.26 g/mol
Exact Mass468.03
IUPAC Name4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
SMILESCCOc1cc(C=C2C(=O)N(c3cccc(C(F)(F)F)c3)N=C2C)c(Br)cc1O
InChIInChI=1S/C20H16BrF3N2O3/c1-3-29-18-8-12(16(21)10-17(18)27)7-15-11(2)25-26(19(15)28)14-6-4-5-13(9-14)20(22,23)24/h4-10,27H,3H2,1-2H3
InChIKeyZRXRSQUELKJYGQ-UHFFFAOYSA-N
XLogP5.38
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.26
LogP ≤ 55.38
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

(4E)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
CID 135567967
(4E)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1323050
3-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1022872
3-[(4E)-4-[(5-chloro-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5441780
(4E)-2-(3-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 21214070
3-[(4Z)-4-[[2,3-dibromo-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 22307043
4-[(4Z)-4-[(2,3-dibromo-4,5-diethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 19655947
(4Z)-5-methyl-4-[[(4R)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
CID 51656159
(4Z)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
CID 39345856
(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 1317545
(4E)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-chlorophenyl)-5-methylpyrazol-3-one
CID 135810486
4-[(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5337120

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one?
The IUPAC name of 4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one (CID 4047112) is 4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one.
What is the SMILES notation for 4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one?
The canonical SMILES for 4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one is CCOc1cc(C=C2C(=O)N(c3cccc(C(F)(F)F)c3)N=C2C)c(Br)cc1O.
What is the InChIKey of 4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one?
The InChIKey is ZRXRSQUELKJYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3N2O3/c1-3-29-18-8-12(16(21)10-17(18)27)7-15-11(2)25-26(19(15)28)14-6-4-5-13(9-14)20(22,23)24/h4-10,27H,3H2,1-2H3.
What are the key properties of 4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one?
4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one has a molecular weight of 469.26 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one is sourced from PubChem (CID 4047112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).