sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-iodo-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-1-methyl-3-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;3-iodo-1-methylpyrazole-4-carboxylic acid;methanamine;methanol;(3-methoxycarbonylphenyl)boronic acid;methyl 3-[4-[(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)carbamoyl]-1-methylpyrazol-3-yl]benzoate;hydroxide;hydrochloride

C116H137BClI3N25NaO28 — CID 167697085

About sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-iodo-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-1-methyl-3-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;3-iodo-1-methylpyrazole-4-carboxylic acid;methanamine;methanol;(3-methoxycarbonylphenyl)boronic acid;methyl 3-[4-[(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)carbamoyl]-1-methylpyrazol-3-yl]benzoate;hydroxide;hydrochloride

sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-iodo-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-1-methyl-3-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;3-iodo-1-methylpyrazole-4-carboxylic acid;methanamine;methanol;(3-methoxycarbonylphenyl)boronic acid;methyl 3-[4-[(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)carbamoyl]-1-methylpyrazol-3-yl]benzoate;hydroxide;hydrochloride (PubChem CID 167697085) has the molecular formula C116H137BClI3N25NaO28 and a molecular weight of 2779.49 g/mol. Its IUPAC name is sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-iodo-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-1-methyl-3-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;3-iodo-1-methylpyrazole-4-carboxylic acid;methanamine;methanol;(3-methoxycarbonylphenyl)boronic acid;methyl 3-[4-[(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)carbamoyl]-1-methylpyrazol-3-yl]benzoate;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-iodo-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-1-methyl-3-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;3-iodo-1-methylpyrazole-4-carboxylic acid;methanamine;methanol;(3-methoxycarbonylphenyl)boronic acid;methyl 3-[4-[(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)carbamoyl]-1-methylpyrazol-3-yl]benzoate;hydroxide;hydrochloride
• PubChem CID: 167697085
• Molecular Formula: C116H137BClI3N25NaO28
• Molecular Weight: 2779.49 g/mol
• Exact Mass: 2777.69
• IUPAC Name: sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-iodo-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-1-methyl-3-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;3-iodo-1-methylpyrazole-4-carboxylic acid;methanamine;methanol;(3-methoxycarbonylphenyl)boronic acid;methyl 3-[4-[(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)carbamoyl]-1-methylpyrazol-3-yl]benzoate;hydroxide;hydrochloride
• SMILES: CCOC(=O)c1cn(C)nc1I.CN.CNC(=O)c1cccc(-c2nn(C)cc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c1.CNC(=O)c1cccc(-c2nn(C)cc2C(=O)NC(Cc2ccccc2)C(O)C(N)=O)c1.CO.COC(=O)c1cccc(-c2nn(C)cc2C(=O)NC(Cc2ccccc2)C(O)C(N)=O)c1.COC(=O)c1cccc(B(O)O)c1.Cl.Cn1cc(C(=O)NC(Cc2ccccc2)C(O)C(N)=O)c(I)n1.Cn1cc(C(=O)O)c(I)n1.NC(=O)C(O)C(N)Cc1ccccc1.[Na+].[OH-]
• InChI: InChI=1S/C23H25N5O4.C23H23N5O4.C23H24N4O5.C15H17IN4O3.C10H14N2O2.C8H9BO4.C7H9IN2O2.C5H5IN2O2.CH5N.CH4O.ClH.Na.H2O/c2*1-25-22(31)16-10-6-9-15(12-16)19-17(13-28(2)27-19)23(32)26-18(20(29)21(24)30)11-14-7-4-3-5-8-14;1-27-13-17(19(26-27)15-9-6-10-16(12-15)23(31)32-2)22(30)25-18(20(28)21(24)29)11-14-7-4-3-5-8-14;1-20-8-10(13(16)19-20)15(23)18-11(12(21)14(17)22)7-9-5-3-2-4-6-9;11-8(9(13)10(12)14)6-7-4-2-1-3-5-7;1-13-8(10)6-3-2-4-7(5-6)9(11)12;1-3-12-7(11)5-4-10(2)9-6(5)8;1-8-2-3(5(9)10)4(6)7-8;2*1-2;;;/h3-10,12-13,18,20,29H,11H2,1-2H3,(H2,24,30)(H,25,31)(H,26,32);3-10,12-13,18H,11H2,1-2H3,(H2,24,30)(H,25,31)(H,26,32);3-10,12-13,18,20,28H,11H2,1-2H3,(H2,24,29)(H,25,30);2-6,8,11-12,21H,7H2,1H3,(H2,17,22)(H,18,23);1-5,8-9,13H,6,11H2,(H2,12,14);2-5,11-12H,1H3;4H,3H2,1-2H3;2H,1H3,(H,9,10);2H2,1H3;2H,1H3;1H;;1H2/q;;;;;;;;;;;+1;/p-1
• InChIKey: HJQQXTNQSVXLIJ-UHFFFAOYSA-M
• XLogP: -0.34
• TPSA: 853.89 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 41
• Rotatable Bonds: 39
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2779.49
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-iodo-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-1-methyl-3-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;3-iodo-1-methylpyrazole-4-carboxylic acid;methanamine;methanol;(3-methoxycarbonylphenyl)boronic acid;methyl 3-[4-[(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)carbamoyl]-1-methylpyrazol-3-yl]benzoate;hydroxide;hydrochloride?

The IUPAC name of sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-iodo-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-1-methyl-3-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;3-iodo-1-methylpyrazole-4-carboxylic acid;methanamine;methanol;(3-methoxycarbonylphenyl)boronic acid;methyl 3-[4-[(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)carbamoyl]-1-methylpyrazol-3-yl]benzoate;hydroxide;hydrochloride (CID 167697085) is sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-iodo-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-1-methyl-3-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;3-iodo-1-methylpyrazole-4-carboxylic acid;methanamine;methanol;(3-methoxycarbonylphenyl)boronic acid;methyl 3-[4-[(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)carbamoyl]-1-methylpyrazol-3-yl]benzoate;hydroxide;hydrochloride.

What is the SMILES notation for sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-iodo-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-1-methyl-3-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;3-iodo-1-methylpyrazole-4-carboxylic acid;methanamine;methanol;(3-methoxycarbonylphenyl)boronic acid;methyl 3-[4-[(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)carbamoyl]-1-methylpyrazol-3-yl]benzoate;hydroxide;hydrochloride?

The canonical SMILES for sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-iodo-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-1-methyl-3-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;3-iodo-1-methylpyrazole-4-carboxylic acid;methanamine;methanol;(3-methoxycarbonylphenyl)boronic acid;methyl 3-[4-[(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)carbamoyl]-1-methylpyrazol-3-yl]benzoate;hydroxide;hydrochloride is CCOC(=O)c1cn(C)nc1I.CN.CNC(=O)c1cccc(-c2nn(C)cc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c1.CNC(=O)c1cccc(-c2nn(C)cc2C(=O)NC(Cc2ccccc2)C(O)C(N)=O)c1.CO.COC(=O)c1cccc(-c2nn(C)cc2C(=O)NC(Cc2ccccc2)C(O)C(N)=O)c1.COC(=O)c1cccc(B(O)O)c1.Cl.Cn1cc(C(=O)NC(Cc2ccccc2)C(O)C(N)=O)c(I)n1.Cn1cc(C(=O)O)c(I)n1.NC(=O)C(O)C(N)Cc1ccccc1.[Na+].[OH-].

What is the InChIKey of sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-iodo-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-1-methyl-3-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;3-iodo-1-methylpyrazole-4-carboxylic acid;methanamine;methanol;(3-methoxycarbonylphenyl)boronic acid;methyl 3-[4-[(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)carbamoyl]-1-methylpyrazol-3-yl]benzoate;hydroxide;hydrochloride?

The InChIKey is HJQQXTNQSVXLIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25N5O4.C23H23N5O4.C23H24N4O5.C15H17IN4O3.C10H14N2O2.C8H9BO4.C7H9IN2O2.C5H5IN2O2.CH5N.CH4O.ClH.Na.H2O/c2*1-25-22(31)16-10-6-9-15(12-16)19-17(13-28(2)27-19)23(32)26-18(20(29)21(24)30)11-14-7-4-3-5-8-14;1-27-13-17(19(26-27)15-9-6-10-16(12-15)23(31)32-2)22(30)25-18(20(28)21(24)29)11-14-7-4-3-5-8-14;1-20-8-10(13(16)19-20)15(23)18-11(12(21)14(17)22)7-9-5-3-2-4-6-9;11-8(9(13)10(12)14)6-7-4-2-1-3-5-7;1-13-8(10)6-3-2-4-7(5-6)9(11)12;1-3-12-7(11)5-4-10(2)9-6(5)8;1-8-2-3(5(9)10)4(6)7-8;2*1-2;;;/h3-10,12-13,18,20,29H,11H2,1-2H3,(H2,24,30)(H,25,31)(H,26,32);3-10,12-13,18H,11H2,1-2H3,(H2,24,30)(H,25,31)(H,26,32);3-10,12-13,18,20,28H,11H2,1-2H3,(H2,24,29)(H,25,30);2-6,8,11-12,21H,7H2,1H3,(H2,17,22)(H,18,23);1-5,8-9,13H,6,11H2,(H2,12,14);2-5,11-12H,1H3;4H,3H2,1-2H3;2H,1H3,(H,9,10);2H2,1H3;2H,1H3;1H;;1H2/q;;;;;;;;;;;+1;/p-1.

What are the key properties of sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-iodo-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-1-methyl-3-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;3-iodo-1-methylpyrazole-4-carboxylic acid;methanamine;methanol;(3-methoxycarbonylphenyl)boronic acid;methyl 3-[4-[(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)carbamoyl]-1-methylpyrazol-3-yl]benzoate;hydroxide;hydrochloride?

sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-iodo-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-1-methyl-3-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;3-iodo-1-methylpyrazole-4-carboxylic acid;methanamine;methanol;(3-methoxycarbonylphenyl)boronic acid;methyl 3-[4-[(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)carbamoyl]-1-methylpyrazol-3-yl]benzoate;hydroxide;hydrochloride has a molecular weight of 2779.49 g/mol, XLogP of -0.34, 39 rotatable bonds, 21 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-iodo-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-1-methyl-3-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;3-iodo-1-methylpyrazole-4-carboxylic acid;methanamine;methanol;(3-methoxycarbonylphenyl)boronic acid;methyl 3-[4-[(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)carbamoyl]-1-methylpyrazol-3-yl]benzoate;hydroxide;hydrochloride is sourced from PubChem (CID 167697085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).