magnesium;1-(4-bromophenyl)ethanone;5-(4-bromophenyl)-1-(2-methylpropyl)-3-prop-1-en-2-ylpyrazole;2-[5-(4-bromophenyl)-1-(2-methylpropyl)pyrazol-3-yl]propan-2-ol;carbanide;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 2-oxopropanoate;2-methylpropylhydrazine;(3-methylsulfonylphenyl)boronic acid;bromide

C117H147BBr8MgN12O19S — CID 162139405

IUPACmagnesium;1-(4-bromophenyl)ethanone;5-(4-bromophenyl)-1-(2-methylpropyl)-3-prop-1-en-2-ylpyrazole;2-[5-(4-bromophenyl)-1-(2-methylpropyl)pyrazol-3-yl]propan-2-ol;carbanide;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 2-oxopropanoate;2-methylpropylhydrazine;(3-methylsulfonylphenyl)boronic acid;bromide
SMILESC=C(C)c1cc(-c2ccc(Br)cc2)n(CC(C)C)n1.CC(=O)c1ccc(Br)cc1.CC(C)CNN.CC(C)Cn1nc(C(C)(C)O)cc1-c1ccc(Br)cc1.CCOC(=O)C(=O)CC(=O)c1ccc(Br)cc1.CCOC(=O)C(C)=O.CCOC(=O)c1cc(-c2ccc(Br)cc2)n(CC(C)C)n1.CCOC(=O)c1cc(-c2ccc(Br)cc2)n(CC(C)C)n1.CCOC(=O)c1cc(-c2ccc(Br)cc2)nn1CC(C)C.CS(=O)(=O)c1cccc(B(O)O)c1.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/3C16H19BrN2O2.C16H21BrN2O.C16H19BrN2.C12H11BrO4.C8H7BrO.C7H9BO4S.C5H8O3.C4H12N2.CH3.BrH.Mg/c2*1-4-21-16(20)14-9-15(19(18-14)10-11(2)3)12-5-7-13(17)8-6-12;1-4-21-16(20)15-9-14(18-19(15)10-11(2)3)12-5-7-13(17)8-6-12;1-11(2)10-19-14(9-15(18-19)16(3,4)20)12-5-7-13(17)8-6-12;1-11(2)10-19-16(9-15(18-19)12(3)4)13-5-7-14(17)8-6-13;1-2-17-12(16)11(15)7-10(14)8-3-5-9(13)6-4-8;1-6(10)7-2-4-8(9)5-3-7;1-13(11,12)7-4-2-3-6(5-7)8(9)10;1-3-8-5(7)4(2)6;1-4(2)3-6-5;;;/h3*5-9,11H,4,10H2,1-3H3;5-9,11,20H,10H2,1-4H3;5-9,11H,3,10H2,1-2,4H3;3-6H,2,7H2,1H3;2-5H,1H3;2-5,9-10H,1H3;3H2,1-2H3;4,6H,3,5H2,1-2H3;1H3;1H;/q;;;;;;;;;;-1;;+2/p-1
InChIKeyDWOGBZOLXDNVBO-UHFFFAOYSA-M
MW2731.94 g/mol
LogP22.53
Rot. Bonds35

About magnesium;1-(4-bromophenyl)ethanone;5-(4-bromophenyl)-1-(2-methylpropyl)-3-prop-1-en-2-ylpyrazole;2-[5-(4-bromophenyl)-1-(2-methylpropyl)pyrazol-3-yl]propan-2-ol;carbanide;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 2-oxopropanoate;2-methylpropylhydrazine;(3-methylsulfonylphenyl)boronic acid;bromide

magnesium;1-(4-bromophenyl)ethanone;5-(4-bromophenyl)-1-(2-methylpropyl)-3-prop-1-en-2-ylpyrazole;2-[5-(4-bromophenyl)-1-(2-methylpropyl)pyrazol-3-yl]propan-2-ol;carbanide;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 2-oxopropanoate;2-methylpropylhydrazine;(3-methylsulfonylphenyl)boronic acid;bromide (PubChem CID 162139405) has the molecular formula C117H147BBr8MgN12O19S and a molecular weight of 2731.94 g/mol. Its IUPAC name is magnesium;1-(4-bromophenyl)ethanone;5-(4-bromophenyl)-1-(2-methylpropyl)-3-prop-1-en-2-ylpyrazole;2-[5-(4-bromophenyl)-1-(2-methylpropyl)pyrazol-3-yl]propan-2-ol;carbanide;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 2-oxopropanoate;2-methylpropylhydrazine;(3-methylsulfonylphenyl)boronic acid;bromide.

Molecular Properties

Compound Namemagnesium;1-(4-bromophenyl)ethanone;5-(4-bromophenyl)-1-(2-methylpropyl)-3-prop-1-en-2-ylpyrazole;2-[5-(4-bromophenyl)-1-(2-methylpropyl)pyrazol-3-yl]propan-2-ol;carbanide;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 2-oxopropanoate;2-methylpropylhydrazine;(3-methylsulfonylphenyl)boronic acid;bromide
PubChem CID162139405
Molecular FormulaC117H147BBr8MgN12O19S
Molecular Weight2731.94 g/mol
Exact Mass2722.40
IUPAC Namemagnesium;1-(4-bromophenyl)ethanone;5-(4-bromophenyl)-1-(2-methylpropyl)-3-prop-1-en-2-ylpyrazole;2-[5-(4-bromophenyl)-1-(2-methylpropyl)pyrazol-3-yl]propan-2-ol;carbanide;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 2-oxopropanoate;2-methylpropylhydrazine;(3-methylsulfonylphenyl)boronic acid;bromide
SMILESC=C(C)c1cc(-c2ccc(Br)cc2)n(CC(C)C)n1.CC(=O)c1ccc(Br)cc1.CC(C)CNN.CC(C)Cn1nc(C(C)(C)O)cc1-c1ccc(Br)cc1.CCOC(=O)C(=O)CC(=O)c1ccc(Br)cc1.CCOC(=O)C(C)=O.CCOC(=O)c1cc(-c2ccc(Br)cc2)n(CC(C)C)n1.CCOC(=O)c1cc(-c2ccc(Br)cc2)n(CC(C)C)n1.CCOC(=O)c1cc(-c2ccc(Br)cc2)nn1CC(C)C.CS(=O)(=O)c1cccc(B(O)O)c1.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/3C16H19BrN2O2.C16H21BrN2O.C16H19BrN2.C12H11BrO4.C8H7BrO.C7H9BO4S.C5H8O3.C4H12N2.CH3.BrH.Mg/c2*1-4-21-16(20)14-9-15(19(18-14)10-11(2)3)12-5-7-13(17)8-6-12;1-4-21-16(20)15-9-14(18-19(15)10-11(2)3)12-5-7-13(17)8-6-12;1-11(2)10-19-14(9-15(18-19)16(3,4)20)12-5-7-13(17)8-6-12;1-11(2)10-19-16(9-15(18-19)12(3)4)13-5-7-14(17)8-6-13;1-2-17-12(16)11(15)7-10(14)8-3-5-9(13)6-4-8;1-6(10)7-2-4-8(9)5-3-7;1-13(11,12)7-4-2-3-6(5-7)8(9)10;1-3-8-5(7)4(2)6;1-4(2)3-6-5;;;/h3*5-9,11H,4,10H2,1-3H3;5-9,11,20H,10H2,1-4H3;5-9,11H,3,10H2,1-2,4H3;3-6H,2,7H2,1H3;2-5H,1H3;2-5,9-10H,1H3;3H2,1-2H3;4,6H,3,5H2,1-2H3;1H3;1H;/q;;;;;;;;;;-1;;+2/p-1
InChIKeyDWOGBZOLXDNVBO-UHFFFAOYSA-M
XLogP22.53
TPSA421.76 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds35
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002731.94
LogP ≤ 522.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze magnesium;1-(4-bromophenyl)ethanone;5-(4-bromophenyl)-1-(2-methylpropyl)-3-prop-1-en-2-ylpyrazole;2-[5-(4-bromophenyl)-1-(2-methylpropyl)pyrazol-3-yl]propan-2-ol;carbanide;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 2-oxopropanoate;2-methylpropylhydrazine;(3-methylsulfonylphenyl)boronic acid;bromide with MolForge

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Related Compounds

magnesium;1-(4-bromophenyl)ethanone;2-[5-(4-bromophenyl)-1-(2-methylpropyl)pyrazol-3-yl]propan-2-ol;carbanide;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 2-oxopropanoate;methane;methanol;2-methylpropylhydrazine;bromide;hydrochloride
CID 158633338
1-(5-bromothiophen-2-yl)butane-1,3-dione;1-(5-bromothiophen-2-yl)ethanone;ethyl 2-[5-(5-bromothiophen-2-yl)-3-methylpyrazol-1-yl]acetate;ethyl 2-hydrazinylacetate;ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate;ethyl 2,2,2-trifluoroacetate;(3-methylsulfonylphenyl)boronic acid
CID 158617879
ethyl 1-(2-bromo-3-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate
CID 70268180
ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate;ethyl 5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazole-3-carboxylate;5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazole-3-carboxylic acid;1-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazol-3-yl]butan-1-one;[2-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;2,2,2-trifluoroethanamine
CID 158103136
ethyl 1-phenacyl-5-phenylpyrazole-3-carboxylate
CID 50905140
ethyl 1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate
CID 10810302
ethyl 1-[(4-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylate
CID 162420904
ethyl 2-[3-(4-bromophenyl)-5-(3-chlorophenyl)pyrazol-1-yl]acetate
CID 90451225
ethyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 50905377
4-[5-(2-ethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]benzoic acid
CID 110160796
(E)-4-(4-bromophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid
CID 70223233
ethyl 4-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 41376414

Frequently Asked Questions

What is the IUPAC name of magnesium;1-(4-bromophenyl)ethanone;5-(4-bromophenyl)-1-(2-methylpropyl)-3-prop-1-en-2-ylpyrazole;2-[5-(4-bromophenyl)-1-(2-methylpropyl)pyrazol-3-yl]propan-2-ol;carbanide;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 2-oxopropanoate;2-methylpropylhydrazine;(3-methylsulfonylphenyl)boronic acid;bromide?
The IUPAC name of magnesium;1-(4-bromophenyl)ethanone;5-(4-bromophenyl)-1-(2-methylpropyl)-3-prop-1-en-2-ylpyrazole;2-[5-(4-bromophenyl)-1-(2-methylpropyl)pyrazol-3-yl]propan-2-ol;carbanide;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 2-oxopropanoate;2-methylpropylhydrazine;(3-methylsulfonylphenyl)boronic acid;bromide (CID 162139405) is magnesium;1-(4-bromophenyl)ethanone;5-(4-bromophenyl)-1-(2-methylpropyl)-3-prop-1-en-2-ylpyrazole;2-[5-(4-bromophenyl)-1-(2-methylpropyl)pyrazol-3-yl]propan-2-ol;carbanide;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 2-oxopropanoate;2-methylpropylhydrazine;(3-methylsulfonylphenyl)boronic acid;bromide.
What is the SMILES notation for magnesium;1-(4-bromophenyl)ethanone;5-(4-bromophenyl)-1-(2-methylpropyl)-3-prop-1-en-2-ylpyrazole;2-[5-(4-bromophenyl)-1-(2-methylpropyl)pyrazol-3-yl]propan-2-ol;carbanide;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 2-oxopropanoate;2-methylpropylhydrazine;(3-methylsulfonylphenyl)boronic acid;bromide?
The canonical SMILES for magnesium;1-(4-bromophenyl)ethanone;5-(4-bromophenyl)-1-(2-methylpropyl)-3-prop-1-en-2-ylpyrazole;2-[5-(4-bromophenyl)-1-(2-methylpropyl)pyrazol-3-yl]propan-2-ol;carbanide;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 2-oxopropanoate;2-methylpropylhydrazine;(3-methylsulfonylphenyl)boronic acid;bromide is C=C(C)c1cc(-c2ccc(Br)cc2)n(CC(C)C)n1.CC(=O)c1ccc(Br)cc1.CC(C)CNN.CC(C)Cn1nc(C(C)(C)O)cc1-c1ccc(Br)cc1.CCOC(=O)C(=O)CC(=O)c1ccc(Br)cc1.CCOC(=O)C(C)=O.CCOC(=O)c1cc(-c2ccc(Br)cc2)n(CC(C)C)n1.CCOC(=O)c1cc(-c2ccc(Br)cc2)n(CC(C)C)n1.CCOC(=O)c1cc(-c2ccc(Br)cc2)nn1CC(C)C.CS(=O)(=O)c1cccc(B(O)O)c1.[Br-].[CH3-].[Mg+2].
What is the InChIKey of magnesium;1-(4-bromophenyl)ethanone;5-(4-bromophenyl)-1-(2-methylpropyl)-3-prop-1-en-2-ylpyrazole;2-[5-(4-bromophenyl)-1-(2-methylpropyl)pyrazol-3-yl]propan-2-ol;carbanide;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 2-oxopropanoate;2-methylpropylhydrazine;(3-methylsulfonylphenyl)boronic acid;bromide?
The InChIKey is DWOGBZOLXDNVBO-UHFFFAOYSA-M. The full InChI is InChI=1S/3C16H19BrN2O2.C16H21BrN2O.C16H19BrN2.C12H11BrO4.C8H7BrO.C7H9BO4S.C5H8O3.C4H12N2.CH3.BrH.Mg/c2*1-4-21-16(20)14-9-15(19(18-14)10-11(2)3)12-5-7-13(17)8-6-12;1-4-21-16(20)15-9-14(18-19(15)10-11(2)3)12-5-7-13(17)8-6-12;1-11(2)10-19-14(9-15(18-19)16(3,4)20)12-5-7-13(17)8-6-12;1-11(2)10-19-16(9-15(18-19)12(3)4)13-5-7-14(17)8-6-13;1-2-17-12(16)11(15)7-10(14)8-3-5-9(13)6-4-8;1-6(10)7-2-4-8(9)5-3-7;1-13(11,12)7-4-2-3-6(5-7)8(9)10;1-3-8-5(7)4(2)6;1-4(2)3-6-5;;;/h3*5-9,11H,4,10H2,1-3H3;5-9,11,20H,10H2,1-4H3;5-9,11H,3,10H2,1-2,4H3;3-6H,2,7H2,1H3;2-5H,1H3;2-5,9-10H,1H3;3H2,1-2H3;4,6H,3,5H2,1-2H3;1H3;1H;/q;;;;;;;;;;-1;;+2/p-1.
What are the key properties of magnesium;1-(4-bromophenyl)ethanone;5-(4-bromophenyl)-1-(2-methylpropyl)-3-prop-1-en-2-ylpyrazole;2-[5-(4-bromophenyl)-1-(2-methylpropyl)pyrazol-3-yl]propan-2-ol;carbanide;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 2-oxopropanoate;2-methylpropylhydrazine;(3-methylsulfonylphenyl)boronic acid;bromide?
magnesium;1-(4-bromophenyl)ethanone;5-(4-bromophenyl)-1-(2-methylpropyl)-3-prop-1-en-2-ylpyrazole;2-[5-(4-bromophenyl)-1-(2-methylpropyl)pyrazol-3-yl]propan-2-ol;carbanide;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 2-oxopropanoate;2-methylpropylhydrazine;(3-methylsulfonylphenyl)boronic acid;bromide has a molecular weight of 2731.94 g/mol, XLogP of 22.53, 35 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;1-(4-bromophenyl)ethanone;5-(4-bromophenyl)-1-(2-methylpropyl)-3-prop-1-en-2-ylpyrazole;2-[5-(4-bromophenyl)-1-(2-methylpropyl)pyrazol-3-yl]propan-2-ol;carbanide;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 2-oxopropanoate;2-methylpropylhydrazine;(3-methylsulfonylphenyl)boronic acid;bromide is sourced from PubChem (CID 162139405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).