1-benzyl-4-bromo-3-nitropyrazole;1-benzyl-4-methyl-3-nitropyrazole;1-benzyl-4-methylpyrazol-3-amine;3-[(1-benzyl-4-methylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-bromo-5-nitro-1H-pyrazole;methyl 3-[(1-benzyl-4-methylpyrazol-3-yl)methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane

C82H85B3Br2IN19O15 — CID 159629726

IUPAC1-benzyl-4-bromo-3-nitropyrazole;1-benzyl-4-methyl-3-nitropyrazole;1-benzyl-4-methylpyrazol-3-amine;3-[(1-benzyl-4-methylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-bromo-5-nitro-1H-pyrazole;methyl 3-[(1-benzyl-4-methylpyrazol-3-yl)methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
SMILESCB1OB(C)OB(C)O1.COC(=O)c1ccncc1Cc1nn(Cc2ccccc2)cc1C.COC(=O)c1ccncc1I.Cc1cn(Cc2ccccc2)nc1Cc1cnccc1C(=O)O.Cc1cn(Cc2ccccc2)nc1N.Cc1cn(Cc2ccccc2)nc1[N+](=O)[O-].O=[N+]([O-])c1[nH]ncc1Br.O=[N+]([O-])c1nn(Cc2ccccc2)cc1Br
InChIInChI=1S/C19H19N3O2.C18H17N3O2.C11H11N3O2.C11H13N3.C10H8BrN3O2.C7H6INO2.C3H9B3O3.C3H2BrN3O2/c1-14-12-22(13-15-6-4-3-5-7-15)21-18(14)10-16-11-20-9-8-17(16)19(23)24-2;1-13-11-21(12-14-5-3-2-4-6-14)20-17(13)9-15-10-19-8-7-16(15)18(22)23;1-9-7-13(12-11(9)14(15)16)8-10-5-3-2-4-6-10;1-9-7-14(13-11(9)12)8-10-5-3-2-4-6-10;11-9-7-13(12-10(9)14(15)16)6-8-4-2-1-3-5-8;1-11-7(10)5-2-3-9-4-6(5)8;1-4-7-5(2)9-6(3)8-4;4-2-1-5-6-3(2)7(8)9/h3-9,11-12H,10,13H2,1-2H3;2-8,10-11H,9,12H2,1H3,(H,22,23);2-7H,8H2,1H3;2-7H,8H2,1H3,(H2,12,13);1-5,7H,6H2;2-4H,1H3;1-3H3;1H,(H,5,6)
InChIKeyMOYQQXMHXQLJSB-UHFFFAOYSA-N
MW1895.85 g/mol
LogP15.47
Rot. Bonds20

About 1-benzyl-4-bromo-3-nitropyrazole;1-benzyl-4-methyl-3-nitropyrazole;1-benzyl-4-methylpyrazol-3-amine;3-[(1-benzyl-4-methylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-bromo-5-nitro-1H-pyrazole;methyl 3-[(1-benzyl-4-methylpyrazol-3-yl)methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane

1-benzyl-4-bromo-3-nitropyrazole;1-benzyl-4-methyl-3-nitropyrazole;1-benzyl-4-methylpyrazol-3-amine;3-[(1-benzyl-4-methylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-bromo-5-nitro-1H-pyrazole;methyl 3-[(1-benzyl-4-methylpyrazol-3-yl)methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane (PubChem CID 159629726) has the molecular formula C82H85B3Br2IN19O15 and a molecular weight of 1895.85 g/mol. Its IUPAC name is 1-benzyl-4-bromo-3-nitropyrazole;1-benzyl-4-methyl-3-nitropyrazole;1-benzyl-4-methylpyrazol-3-amine;3-[(1-benzyl-4-methylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-bromo-5-nitro-1H-pyrazole;methyl 3-[(1-benzyl-4-methylpyrazol-3-yl)methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane.

Molecular Properties

Compound Name1-benzyl-4-bromo-3-nitropyrazole;1-benzyl-4-methyl-3-nitropyrazole;1-benzyl-4-methylpyrazol-3-amine;3-[(1-benzyl-4-methylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-bromo-5-nitro-1H-pyrazole;methyl 3-[(1-benzyl-4-methylpyrazol-3-yl)methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
PubChem CID159629726
Molecular FormulaC82H85B3Br2IN19O15
Molecular Weight1895.85 g/mol
Exact Mass1893.42
IUPAC Name1-benzyl-4-bromo-3-nitropyrazole;1-benzyl-4-methyl-3-nitropyrazole;1-benzyl-4-methylpyrazol-3-amine;3-[(1-benzyl-4-methylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-bromo-5-nitro-1H-pyrazole;methyl 3-[(1-benzyl-4-methylpyrazol-3-yl)methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
SMILESCB1OB(C)OB(C)O1.COC(=O)c1ccncc1Cc1nn(Cc2ccccc2)cc1C.COC(=O)c1ccncc1I.Cc1cn(Cc2ccccc2)nc1Cc1cnccc1C(=O)O.Cc1cn(Cc2ccccc2)nc1N.Cc1cn(Cc2ccccc2)nc1[N+](=O)[O-].O=[N+]([O-])c1[nH]ncc1Br.O=[N+]([O-])c1nn(Cc2ccccc2)cc1Br
InChIInChI=1S/C19H19N3O2.C18H17N3O2.C11H11N3O2.C11H13N3.C10H8BrN3O2.C7H6INO2.C3H9B3O3.C3H2BrN3O2/c1-14-12-22(13-15-6-4-3-5-7-15)21-18(14)10-16-11-20-9-8-17(16)19(23)24-2;1-13-11-21(12-14-5-3-2-4-6-14)20-17(13)9-15-10-19-8-7-16(15)18(22)23;1-9-7-13(12-11(9)14(15)16)8-10-5-3-2-4-6-10;1-9-7-14(13-11(9)12)8-10-5-3-2-4-6-10;11-9-7-13(12-10(9)14(15)16)6-8-4-2-1-3-5-8;1-11-7(10)5-2-3-9-4-6(5)8;1-4-7-5(2)9-6(3)8-4;4-2-1-5-6-3(2)7(8)9/h3-9,11-12H,10,13H2,1-2H3;2-8,10-11H,9,12H2,1H3,(H,22,23);2-7H,8H2,1H3;2-7H,8H2,1H3,(H2,12,13);1-5,7H,6H2;2-4H,1H3;1-3H3;1H,(H,5,6)
InChIKeyMOYQQXMHXQLJSB-UHFFFAOYSA-N
XLogP15.47
TPSA429.48 Ų
H-Bond Donors3
H-Bond Acceptors29
Rotatable Bonds20
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001895.85
LogP ≤ 515.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-5-nitro-1H-pyrazole;4-bromo-3-nitro-1-(3,3,3-trifluoropropyl)pyrazole;methyl 3-bromopyridine-4-carboxylate;methyl 3-[[4-phenyl-1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]pyridine-4-carboxylate;3-nitro-4-phenyl-1-(3,3,3-trifluoropropyl)pyrazole;phenylboronic acid;4-phenyl-1-(3,3,3-trifluoropropyl)pyrazol-3-amine;1,1,1-trifluoro-3-iodopropane
CID 157736045
4-bromo-3-nitro-1-(oxan-2-yl)pyrazole;4-bromo-5-nitro-1H-pyrazole;3,4-dihydro-2H-pyran;1,4-diphenylpyrazol-3-amine;methyl 3-bromopyridine-4-carboxylate;3-nitro-1,4-diphenylpyrazole;3-nitro-1-(oxan-2-yl)-4-phenylpyrazole;5-nitro-4-phenyl-1H-pyrazole;phenylboronic acid
CID 157388047
4,5-dimethyl-1H-pyrazole;(2-methoxyphenyl)boronic acid;1-(2-methoxyphenyl)-4-methyl-3-nitropyrazole;1-(2-methoxyphenyl)-4-methylpyrazol-3-amine;3-[[1-(2-methoxyphenyl)-4-methylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid;methyl 3-bromopyridine-4-carboxylate;methyl 3-[[1-(2-methoxyphenyl)-4-methylpyrazol-3-yl]methyl]pyridine-4-carboxylate
CID 158755008
4-bromo-3-nitro-1-(oxan-2-yl)pyrazole;4-bromo-5-nitro-1H-pyrazole;1-(3,6-dihydro-2H-pyran-4-yl)-3-nitro-4-phenylpyrazole;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 3-bromopyridine-4-carboxylate;3-nitro-1-(oxan-2-yl)-4-phenylpyrazole;5-nitro-4-phenyl-1H-pyrazole;1-(oxan-4-yl)-4-phenylpyrazol-3-amine;phenylboronic acid
CID 159396561
4-Bromo-3-nitro-1-phenylpyrazole;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-phenyl-4-pyridin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylate;4-(3-nitro-1-phenylpyrazol-4-yl)pyridine;1-phenyl-4-pyridin-4-ylpyrazol-3-amine;3-[(1-phenyl-4-pyridin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 159509921
3-[[1-(4-aminocyclohexyl)-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;tert-butyl N-(4-hydroxycyclohexyl)carbamate;carbanide;3-[[1-[4-(dimethylamino)cyclohexyl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methane;methyl 3-[[1-(4-aminocyclohexyl)-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;1-(4-methylcyclohexyl)-4-phenylpyrazol-5-amine;methyl 3-[[1-[4-(dimethylamino)cyclohexyl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;5-methyl-1-(4-methylcyclohexyl)-4-phenylpyrazole;methyl 3-[[1-(4-methylcyclohexyl)-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;5-nitro-4-phenyl-1H-pyrazole;palladium
CID 159616611
methane;methyl 3-bromopyridine-4-carboxylate;3-methyl-1-(4-methylphenyl)-4-nitropyrazole;3-methyl-1-(4-methylphenyl)pyrazol-4-amine;3-[[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]pyridine-4-carboxylic acid;1-[3-[[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-4-pyridinyl]ethanone;5-methyl-4-nitro-1H-pyrazole;(4-methylphenyl)boronic acid
CID 160157208
tert-butyl 4-(3-amino-4-phenylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-(3-nitro-4-phenylpyrazol-1-yl)piperidine-1-carboxylate;methyl 3-iodopyridine-4-carboxylate;bis(methyl 3-[[1-(1-methylpiperidin-4-yl)-4-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylate);methyl 3-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylate;methyl 3-[(4-phenyl-1-piperidin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylate;5-nitro-4-phenyl-1H-pyrazole;3-[(4-phenyl-1-piperidin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid
CID 160305160
tert-butyl 3-(5-amino-4-phenylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;tert-butyl 3-(5-methyl-4-phenylpyrazol-1-yl)piperidine-1-carboxylate;3-[[1-(1-ethylpiperidin-3-yl)-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-ethylpiperidin-3-yl)-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-[(4-phenyl-1-piperidin-3-ylpyrazol-5-yl)methyl]pyridine-4-carboxylate;5-nitro-4-phenyl-1H-pyrazole;3-[(4-phenyl-1-piperidin-3-ylpyrazol-5-yl)methyl]pyridine-4-carboxylic acid
CID 160605998
methyl 3-bromopyridine-4-carboxylate;methyl 3-[(4-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;4-methyl-3-nitro-1-phenylpyrazole;4-methyl-5-nitro-1H-pyrazole;4-methyl-1-phenylpyrazol-3-amine;3-[(4-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-methyl-1H-pyrazole;phenylboronic acid
CID 160778293
tert-butyl 4-(5-amino-4-methylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-(4-methyl-5-nitropyrazol-1-yl)piperidine-1-carboxylate;carbanide;3-[(1-cyclohexyl-4-methylpyrazol-5-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 3-iodopyridine-4-carboxylate;methyl 3-[[4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-5-yl]methyl]pyridine-4-carboxylate;3-[[4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-5-yl]methyl]pyridine-4-carboxylic acid;4-methyl-5-nitro-1H-pyrazole;palladium
CID 161119403
4-[2-(Dimethylamino)ethyl]-1-phenylpyrazol-3-amine;3-[[4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[4-[2-(dimethylamino)ethyl]-1-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate
CID 162167121

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-bromo-3-nitropyrazole;1-benzyl-4-methyl-3-nitropyrazole;1-benzyl-4-methylpyrazol-3-amine;3-[(1-benzyl-4-methylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-bromo-5-nitro-1H-pyrazole;methyl 3-[(1-benzyl-4-methylpyrazol-3-yl)methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?
The IUPAC name of 1-benzyl-4-bromo-3-nitropyrazole;1-benzyl-4-methyl-3-nitropyrazole;1-benzyl-4-methylpyrazol-3-amine;3-[(1-benzyl-4-methylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-bromo-5-nitro-1H-pyrazole;methyl 3-[(1-benzyl-4-methylpyrazol-3-yl)methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane (CID 159629726) is 1-benzyl-4-bromo-3-nitropyrazole;1-benzyl-4-methyl-3-nitropyrazole;1-benzyl-4-methylpyrazol-3-amine;3-[(1-benzyl-4-methylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-bromo-5-nitro-1H-pyrazole;methyl 3-[(1-benzyl-4-methylpyrazol-3-yl)methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane.
What is the SMILES notation for 1-benzyl-4-bromo-3-nitropyrazole;1-benzyl-4-methyl-3-nitropyrazole;1-benzyl-4-methylpyrazol-3-amine;3-[(1-benzyl-4-methylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-bromo-5-nitro-1H-pyrazole;methyl 3-[(1-benzyl-4-methylpyrazol-3-yl)methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?
The canonical SMILES for 1-benzyl-4-bromo-3-nitropyrazole;1-benzyl-4-methyl-3-nitropyrazole;1-benzyl-4-methylpyrazol-3-amine;3-[(1-benzyl-4-methylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-bromo-5-nitro-1H-pyrazole;methyl 3-[(1-benzyl-4-methylpyrazol-3-yl)methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane is CB1OB(C)OB(C)O1.COC(=O)c1ccncc1Cc1nn(Cc2ccccc2)cc1C.COC(=O)c1ccncc1I.Cc1cn(Cc2ccccc2)nc1Cc1cnccc1C(=O)O.Cc1cn(Cc2ccccc2)nc1N.Cc1cn(Cc2ccccc2)nc1[N+](=O)[O-].O=[N+]([O-])c1[nH]ncc1Br.O=[N+]([O-])c1nn(Cc2ccccc2)cc1Br.
What is the InChIKey of 1-benzyl-4-bromo-3-nitropyrazole;1-benzyl-4-methyl-3-nitropyrazole;1-benzyl-4-methylpyrazol-3-amine;3-[(1-benzyl-4-methylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-bromo-5-nitro-1H-pyrazole;methyl 3-[(1-benzyl-4-methylpyrazol-3-yl)methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?
The InChIKey is MOYQQXMHXQLJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2.C18H17N3O2.C11H11N3O2.C11H13N3.C10H8BrN3O2.C7H6INO2.C3H9B3O3.C3H2BrN3O2/c1-14-12-22(13-15-6-4-3-5-7-15)21-18(14)10-16-11-20-9-8-17(16)19(23)24-2;1-13-11-21(12-14-5-3-2-4-6-14)20-17(13)9-15-10-19-8-7-16(15)18(22)23;1-9-7-13(12-11(9)14(15)16)8-10-5-3-2-4-6-10;1-9-7-14(13-11(9)12)8-10-5-3-2-4-6-10;11-9-7-13(12-10(9)14(15)16)6-8-4-2-1-3-5-8;1-11-7(10)5-2-3-9-4-6(5)8;1-4-7-5(2)9-6(3)8-4;4-2-1-5-6-3(2)7(8)9/h3-9,11-12H,10,13H2,1-2H3;2-8,10-11H,9,12H2,1H3,(H,22,23);2-7H,8H2,1H3;2-7H,8H2,1H3,(H2,12,13);1-5,7H,6H2;2-4H,1H3;1-3H3;1H,(H,5,6).
What are the key properties of 1-benzyl-4-bromo-3-nitropyrazole;1-benzyl-4-methyl-3-nitropyrazole;1-benzyl-4-methylpyrazol-3-amine;3-[(1-benzyl-4-methylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-bromo-5-nitro-1H-pyrazole;methyl 3-[(1-benzyl-4-methylpyrazol-3-yl)methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?
1-benzyl-4-bromo-3-nitropyrazole;1-benzyl-4-methyl-3-nitropyrazole;1-benzyl-4-methylpyrazol-3-amine;3-[(1-benzyl-4-methylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-bromo-5-nitro-1H-pyrazole;methyl 3-[(1-benzyl-4-methylpyrazol-3-yl)methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane has a molecular weight of 1895.85 g/mol, XLogP of 15.47, 20 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-bromo-3-nitropyrazole;1-benzyl-4-methyl-3-nitropyrazole;1-benzyl-4-methylpyrazol-3-amine;3-[(1-benzyl-4-methylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-bromo-5-nitro-1H-pyrazole;methyl 3-[(1-benzyl-4-methylpyrazol-3-yl)methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane is sourced from PubChem (CID 159629726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).