(4E)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

C20H19BrN2O3 — CID 1323050

IUPAC(4E)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCCOc1cc(Br)c(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OC
InChIInChI=1S/C20H19BrN2O3/c1-4-26-19-12-17(21)14(11-18(19)25-3)10-16-13(2)22-23(20(16)24)15-8-6-5-7-9-15/h5-12H,4H2,1-3H3/b16-10+
InChIKeyHUQJSKYICNYFCS-MHWRWJLKSA-N
MW415.29 g/mol
LogP4.66
Rot. Bonds5

About (4E)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

(4E)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 1323050) has the molecular formula C20H19BrN2O3 and a molecular weight of 415.29 g/mol. Its IUPAC name is (4E)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID1323050
Molecular FormulaC20H19BrN2O3
Molecular Weight415.29 g/mol
Exact Mass414.06
IUPAC Name(4E)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCCOc1cc(Br)c(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OC
InChIInChI=1S/C20H19BrN2O3/c1-4-26-19-12-17(21)14(11-18(19)25-3)10-16-13(2)22-23(20(16)24)15-8-6-5-7-9-15/h5-12H,4H2,1-3H3/b16-10+
InChIKeyHUQJSKYICNYFCS-MHWRWJLKSA-N
XLogP4.66
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 54.66
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)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
4-[(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5337120
4-[(2,3-dibromo-4,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1221892
4-[(5-bromo-2-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1366980
2-(4-bromophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1333642
2-[5-bromo-4-[[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 1223132
4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
CID 4047112
3-[(4Z)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile
CID 7303047
4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1069875
(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126037604
4-[(2-bromophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132897067
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1047386

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 1323050) is (4E)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is CCOc1cc(Br)c(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OC.
What is the InChIKey of (4E)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is HUQJSKYICNYFCS-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H19BrN2O3/c1-4-26-19-12-17(21)14(11-18(19)25-3)10-16-13(2)22-23(20(16)24)15-8-6-5-7-9-15/h5-12H,4H2,1-3H3/b16-10+.
What are the key properties of (4E)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4E)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 415.29 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 1323050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).