1-(4-bromophenyl)ethanone;ethanol;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 5-(4-bromophenyl)-2-(2-methylpropyl)-1H-pyrazol-2-ium-3-carboxylate;ethyl 2-oxopropanoate;2-methylpropylhydrazine;(3-methylsulfonylphenyl)boronic acid

C86H111BBr5N8O19S+ — CID 159536011

IUPAC1-(4-bromophenyl)ethanone;ethanol;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 5-(4-bromophenyl)-2-(2-methylpropyl)-1H-pyrazol-2-ium-3-carboxylate;ethyl 2-oxopropanoate;2-methylpropylhydrazine;(3-methylsulfonylphenyl)boronic acid
SMILESCC(=O)c1ccc(Br)cc1.CC(C)CNN.CCO.CCOC(=O)C(=O)CC(=O)c1ccc(Br)cc1.CCOC(=O)C(C)=O.CCOC(=O)c1cc(-c2ccc(Br)cc2)[nH][n+]1CC(C)C.CCOC(=O)c1cc(-c2ccc(Br)cc2)n(CC(C)C)n1.CCOC(=O)c1cc(-c2ccc(Br)cc2)n(CC(C)C)n1.CS(=O)(=O)c1cccc(B(O)O)c1
InChIInChI=1S/3C16H19BrN2O2.C12H11BrO4.C8H7BrO.C7H9BO4S.C5H8O3.C4H12N2.C2H6O/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;1-2-17-12(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;1-2-3/h3*5-9,11H,4,10H2,1-3H3;3-6H,2,7H2,1H3;2-5H,1H3;2-5,9-10H,1H3;3H2,1-2H3;4,6H,3,5H2,1-2H3;3H,2H2,1H3/p+1
InChIKeyDORDSSNFTDKMGP-UHFFFAOYSA-O
MW2003.27 g/mol
LogP15.67
Rot. Bonds27

About 1-(4-bromophenyl)ethanone;ethanol;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 5-(4-bromophenyl)-2-(2-methylpropyl)-1H-pyrazol-2-ium-3-carboxylate;ethyl 2-oxopropanoate;2-methylpropylhydrazine;(3-methylsulfonylphenyl)boronic acid

1-(4-bromophenyl)ethanone;ethanol;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 5-(4-bromophenyl)-2-(2-methylpropyl)-1H-pyrazol-2-ium-3-carboxylate;ethyl 2-oxopropanoate;2-methylpropylhydrazine;(3-methylsulfonylphenyl)boronic acid (PubChem CID 159536011) has the molecular formula C86H111BBr5N8O19S+ and a molecular weight of 2003.27 g/mol. Its IUPAC name is 1-(4-bromophenyl)ethanone;ethanol;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 5-(4-bromophenyl)-2-(2-methylpropyl)-1H-pyrazol-2-ium-3-carboxylate;ethyl 2-oxopropanoate;2-methylpropylhydrazine;(3-methylsulfonylphenyl)boronic acid.

Molecular Properties

Compound Name1-(4-bromophenyl)ethanone;ethanol;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 5-(4-bromophenyl)-2-(2-methylpropyl)-1H-pyrazol-2-ium-3-carboxylate;ethyl 2-oxopropanoate;2-methylpropylhydrazine;(3-methylsulfonylphenyl)boronic acid
PubChem CID159536011
Molecular FormulaC86H111BBr5N8O19S+
Molecular Weight2003.27 g/mol
Exact Mass1997.37
IUPAC Name1-(4-bromophenyl)ethanone;ethanol;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 5-(4-bromophenyl)-2-(2-methylpropyl)-1H-pyrazol-2-ium-3-carboxylate;ethyl 2-oxopropanoate;2-methylpropylhydrazine;(3-methylsulfonylphenyl)boronic acid
SMILESCC(=O)c1ccc(Br)cc1.CC(C)CNN.CCO.CCOC(=O)C(=O)CC(=O)c1ccc(Br)cc1.CCOC(=O)C(C)=O.CCOC(=O)c1cc(-c2ccc(Br)cc2)[nH][n+]1CC(C)C.CCOC(=O)c1cc(-c2ccc(Br)cc2)n(CC(C)C)n1.CCOC(=O)c1cc(-c2ccc(Br)cc2)n(CC(C)C)n1.CS(=O)(=O)c1cccc(B(O)O)c1
InChIInChI=1S/3C16H19BrN2O2.C12H11BrO4.C8H7BrO.C7H9BO4S.C5H8O3.C4H12N2.C2H6O/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;1-2-17-12(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;1-2-3/h3*5-9,11H,4,10H2,1-3H3;3-6H,2,7H2,1H3;2-5H,1H3;2-5,9-10H,1H3;3H2,1-2H3;4,6H,3,5H2,1-2H3;3H,2H2,1H3/p+1
InChIKeyDORDSSNFTDKMGP-UHFFFAOYSA-O
XLogP15.67
TPSA387.97 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds27
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002003.27
LogP ≤ 515.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)ethanone;ethanol;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 5-(4-bromophenyl)-2-(2-methylpropyl)-1H-pyrazol-2-ium-3-carboxylate;ethyl 2-oxopropanoate;2-methylpropylhydrazine;(3-methylsulfonylphenyl)boronic acid?
The IUPAC name of 1-(4-bromophenyl)ethanone;ethanol;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 5-(4-bromophenyl)-2-(2-methylpropyl)-1H-pyrazol-2-ium-3-carboxylate;ethyl 2-oxopropanoate;2-methylpropylhydrazine;(3-methylsulfonylphenyl)boronic acid (CID 159536011) is 1-(4-bromophenyl)ethanone;ethanol;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 5-(4-bromophenyl)-2-(2-methylpropyl)-1H-pyrazol-2-ium-3-carboxylate;ethyl 2-oxopropanoate;2-methylpropylhydrazine;(3-methylsulfonylphenyl)boronic acid.
What is the SMILES notation for 1-(4-bromophenyl)ethanone;ethanol;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 5-(4-bromophenyl)-2-(2-methylpropyl)-1H-pyrazol-2-ium-3-carboxylate;ethyl 2-oxopropanoate;2-methylpropylhydrazine;(3-methylsulfonylphenyl)boronic acid?
The canonical SMILES for 1-(4-bromophenyl)ethanone;ethanol;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 5-(4-bromophenyl)-2-(2-methylpropyl)-1H-pyrazol-2-ium-3-carboxylate;ethyl 2-oxopropanoate;2-methylpropylhydrazine;(3-methylsulfonylphenyl)boronic acid is CC(=O)c1ccc(Br)cc1.CC(C)CNN.CCO.CCOC(=O)C(=O)CC(=O)c1ccc(Br)cc1.CCOC(=O)C(C)=O.CCOC(=O)c1cc(-c2ccc(Br)cc2)[nH][n+]1CC(C)C.CCOC(=O)c1cc(-c2ccc(Br)cc2)n(CC(C)C)n1.CCOC(=O)c1cc(-c2ccc(Br)cc2)n(CC(C)C)n1.CS(=O)(=O)c1cccc(B(O)O)c1.
What is the InChIKey of 1-(4-bromophenyl)ethanone;ethanol;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 5-(4-bromophenyl)-2-(2-methylpropyl)-1H-pyrazol-2-ium-3-carboxylate;ethyl 2-oxopropanoate;2-methylpropylhydrazine;(3-methylsulfonylphenyl)boronic acid?
The InChIKey is DORDSSNFTDKMGP-UHFFFAOYSA-O. The full InChI is InChI=1S/3C16H19BrN2O2.C12H11BrO4.C8H7BrO.C7H9BO4S.C5H8O3.C4H12N2.C2H6O/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;1-2-17-12(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;1-2-3/h3*5-9,11H,4,10H2,1-3H3;3-6H,2,7H2,1H3;2-5H,1H3;2-5,9-10H,1H3;3H2,1-2H3;4,6H,3,5H2,1-2H3;3H,2H2,1H3/p+1.
What are the key properties of 1-(4-bromophenyl)ethanone;ethanol;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 5-(4-bromophenyl)-2-(2-methylpropyl)-1H-pyrazol-2-ium-3-carboxylate;ethyl 2-oxopropanoate;2-methylpropylhydrazine;(3-methylsulfonylphenyl)boronic acid?
1-(4-bromophenyl)ethanone;ethanol;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 5-(4-bromophenyl)-2-(2-methylpropyl)-1H-pyrazol-2-ium-3-carboxylate;ethyl 2-oxopropanoate;2-methylpropylhydrazine;(3-methylsulfonylphenyl)boronic acid has a molecular weight of 2003.27 g/mol, XLogP of 15.67, 27 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)ethanone;ethanol;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 5-(4-bromophenyl)-2-(2-methylpropyl)-1H-pyrazol-2-ium-3-carboxylate;ethyl 2-oxopropanoate;2-methylpropylhydrazine;(3-methylsulfonylphenyl)boronic acid is sourced from PubChem (CID 159536011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).