(4E)-4-[(E)-1-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one

C27H23BrN2O3 — CID 5340726

IUPAC(4E)-4-[(E)-1-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1cccc(/C=C/C(=C2\C(=O)N(c3ccccc3)N=C2C)c2ccc(Br)cc2)c1OC
InChIInChI=1S/C27H23BrN2O3/c1-18-25(27(31)30(29-18)22-9-5-4-6-10-22)23(19-12-15-21(28)16-13-19)17-14-20-8-7-11-24(32-2)26(20)33-3/h4-17H,1-3H3/b17-14+,25-23+
InChIKeyUFERLHCCJDUFES-UGPUUWOHSA-N
MW503.40 g/mol
LogP6.36
Rot. Bonds6

About (4E)-4-[(E)-1-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one

(4E)-4-[(E)-1-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 5340726) has the molecular formula C27H23BrN2O3 and a molecular weight of 503.40 g/mol. Its IUPAC name is (4E)-4-[(E)-1-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(E)-1-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID5340726
Molecular FormulaC27H23BrN2O3
Molecular Weight503.40 g/mol
Exact Mass502.09
IUPAC Name(4E)-4-[(E)-1-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1cccc(/C=C/C(=C2\C(=O)N(c3ccccc3)N=C2C)c2ccc(Br)cc2)c1OC
InChIInChI=1S/C27H23BrN2O3/c1-18-25(27(31)30(29-18)22-9-5-4-6-10-22)23(19-12-15-21(28)16-13-19)17-14-20-8-7-11-24(32-2)26(20)33-3/h4-17H,1-3H3/b17-14+,25-23+
InChIKeyUFERLHCCJDUFES-UGPUUWOHSA-N
XLogP6.36
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.40
LogP ≤ 56.36
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

(4Z)-5-methyl-4-(4-methyl-1-phenylpent-2-enylidene)-2-phenylpyrazol-3-one
CID 59033998
4-[3-(4-chlorophenyl)-1-phenylprop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
CID 23850513
(4E)-4-[(Z)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
CID 136701197
(4E)-4-[(Z)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
CID 92948116
4-[(5-bromo-2-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1366980
(4Z)-2-(4-chlorophenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 5437735
4-[(2,3-dibromo-4,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1221892
3-(2,3-dimethoxyphenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 75269388
5-methyl-4-[[2-[[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one
CID 6843684
(E)-1-(5-bromo-2-fluorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 75362881
(E)-1-(2-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 7947000
4-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135446807

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(E)-1-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-4-[(E)-1-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one (CID 5340726) is (4E)-4-[(E)-1-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[(E)-1-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-4-[(E)-1-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one is COc1cccc(/C=C/C(=C2\C(=O)N(c3ccccc3)N=C2C)c2ccc(Br)cc2)c1OC.
What is the InChIKey of (4E)-4-[(E)-1-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is UFERLHCCJDUFES-UGPUUWOHSA-N. The full InChI is InChI=1S/C27H23BrN2O3/c1-18-25(27(31)30(29-18)22-9-5-4-6-10-22)23(19-12-15-21(28)16-13-19)17-14-20-8-7-11-24(32-2)26(20)33-3/h4-17H,1-3H3/b17-14+,25-23+.
What are the key properties of (4E)-4-[(E)-1-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one?
(4E)-4-[(E)-1-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 503.40 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(E)-1-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 5340726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).