(4E)-2-(3-bromophenyl)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one

C20H18BrClN2O3 — CID 1222792

IUPAC(4E)-2-(3-bromophenyl)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCCOc1cc(/C=C2/C(=O)N(c3cccc(Br)c3)N=C2C)cc(Cl)c1OC
InChIInChI=1S/C20H18BrClN2O3/c1-4-27-18-10-13(9-17(22)19(18)26-3)8-16-12(2)23-24(20(16)25)15-7-5-6-14(21)11-15/h5-11H,4H2,1-3H3/b16-8+
InChIKeyGAFOBHQAGJPDKD-LZYBPNLTSA-N
MW449.73 g/mol
LogP5.32
Rot. Bonds5

About (4E)-2-(3-bromophenyl)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one

(4E)-2-(3-bromophenyl)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one (PubChem CID 1222792) has the molecular formula C20H18BrClN2O3 and a molecular weight of 449.73 g/mol. Its IUPAC name is (4E)-2-(3-bromophenyl)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(3-bromophenyl)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
PubChem CID1222792
Molecular FormulaC20H18BrClN2O3
Molecular Weight449.73 g/mol
Exact Mass448.02
IUPAC Name(4E)-2-(3-bromophenyl)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCCOc1cc(/C=C2/C(=O)N(c3cccc(Br)c3)N=C2C)cc(Cl)c1OC
InChIInChI=1S/C20H18BrClN2O3/c1-4-27-18-10-13(9-17(22)19(18)26-3)8-16-12(2)23-24(20(16)25)15-7-5-6-14(21)11-15/h5-11H,4H2,1-3H3/b16-8+
InChIKeyGAFOBHQAGJPDKD-LZYBPNLTSA-N
XLogP5.32
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.73
LogP ≤ 55.32
H-Bond Donors ≤ 50
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)-2-(3-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 21214070
(4E)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-chlorophenyl)-5-methylpyrazol-3-one
CID 135810486
4-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3441903
ethyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 21213067
3-[(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7414761
2-(4-bromophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1333642
(4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 6534572
(4E)-2-(3-bromophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 21214076
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
1-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2893332
2-(3,4-dichlorophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one
CID 1021417
4-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4095018

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3-bromophenyl)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4E)-2-(3-bromophenyl)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one (CID 1222792) is (4E)-2-(3-bromophenyl)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4E)-2-(3-bromophenyl)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4E)-2-(3-bromophenyl)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one is CCOc1cc(/C=C2/C(=O)N(c3cccc(Br)c3)N=C2C)cc(Cl)c1OC.
What is the InChIKey of (4E)-2-(3-bromophenyl)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The InChIKey is GAFOBHQAGJPDKD-LZYBPNLTSA-N. The full InChI is InChI=1S/C20H18BrClN2O3/c1-4-27-18-10-13(9-17(22)19(18)26-3)8-16-12(2)23-24(20(16)25)15-7-5-6-14(21)11-15/h5-11H,4H2,1-3H3/b16-8+.
What are the key properties of (4E)-2-(3-bromophenyl)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
(4E)-2-(3-bromophenyl)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one has a molecular weight of 449.73 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3-bromophenyl)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 1222792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).