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;deuterioethane;deuteriomethylphosphane;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

C119H148BClI3N25NaO28P — CID 158343594

IUPACsodium;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;deuterioethane;deuteriomethylphosphane;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
SMILESCCOC(=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.[2H]CC.[2H]CP.[Na+].[OH-]
InChIInChI=1S/C23H25N5O4.C23H23N5O4.C23H24N4O5.C15H17IN4O3.C10H14N2O2.C8H9BO4.C7H9IN2O2.C5H5IN2O2.C2H6.CH5N.CH4O.CH5P.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;4*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);1-2H3;2H2,1H3;2H,1H3;2H2,1H3;1H;;1H2/q;;;;;;;;;;;;;+1;/p-1/i;;;;;;;;1D;;;1D;;;
InChIKeyYXUNLCDBAHHFOA-YYLKWROUSA-M
MW2859.59 g/mol
LogP1.18
Rot. Bonds39

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;deuterioethane;deuteriomethylphosphane;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;deuterioethane;deuteriomethylphosphane;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 158343594) has the molecular formula C119H148BClI3N25NaO28P and a molecular weight of 2859.59 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;deuterioethane;deuteriomethylphosphane;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 Namesodium;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;deuterioethane;deuteriomethylphosphane;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 CID158343594
Molecular FormulaC119H148BClI3N25NaO28P
Molecular Weight2859.59 g/mol
Exact Mass2857.76
IUPAC Namesodium;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;deuterioethane;deuteriomethylphosphane;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
SMILESCCOC(=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.[2H]CC.[2H]CP.[Na+].[OH-]
InChIInChI=1S/C23H25N5O4.C23H23N5O4.C23H24N4O5.C15H17IN4O3.C10H14N2O2.C8H9BO4.C7H9IN2O2.C5H5IN2O2.C2H6.CH5N.CH4O.CH5P.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;4*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);1-2H3;2H2,1H3;2H,1H3;2H2,1H3;1H;;1H2/q;;;;;;;;;;;;;+1;/p-1/i;;;;;;;;1D;;;1D;;;
InChIKeyYXUNLCDBAHHFOA-YYLKWROUSA-M
XLogP1.18
TPSA853.89 Ų
H-Bond Donors21
H-Bond Acceptors41
Rotatable Bonds39
Heavy Atoms179
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002859.59
LogP ≤ 51.18
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1041

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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;deuterioethane;deuteriomethylphosphane;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 with MolForge

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Related Compounds

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-lambda3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-lambda3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-lambda3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylic acid;propan-2-yl 3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-lambda3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylate
CID 157083752
sodium;(3S)-3-aminochloranuidyl-2-hydroxy-4-phenylbutanamide;N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-1-methyl-3-(3-methylphenyl)pyrazole-4-carboxamide;bis(N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-bromo-1-methylpyrazole-4-carboxamide);N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methyl-3-(3-methylphenyl)pyrazole-4-carboxamide;3-bromo-1-methylpyrazole-4-carboxylic acid;ethyl 3-bromo-1-methylpyrazole-4-carboxylate;(3-methylphenyl)boronic acid;hydroxide
CID 159057768
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;ethyl 3-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate
CID 159672908
3-[(1-Cyclopropyl-3-phenylpyrazole-4-carbonyl)amino]-2-oxo-4-phenylbutanoic acid;1-cyclopropyl-3-phenylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[(1-cyclopropyl-3-phenylpyrazole-4-carbonyl)amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[(1-cyclopropyl-3-phenylpyrazole-4-carbonyl)amino]-2-oxo-4-phenylbutanoate;hydrochloride
CID 161608897
potassium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1H-isoindol-4-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(1H-isoindol-4-yl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;4-bromo-1H-isoindole;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;ethyl 3-(1H-isoindol-4-yl)-1-methylpyrazole-4-carboxylate;3-(1H-isoindol-4-yl)-1-methylpyrazole-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide;hydrochloride
CID 161820733
lithium;2-aminopropan-1-ol;3-(2-fluoro-4-methylphenyl)-N-(1-hydroxypropan-2-yl)-5-(2-propan-2-ylpyrazol-3-yl)benzamide;3-(2-fluoro-4-methylphenyl)-5-(2-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 3-(2-fluoro-4-methylphenyl)-5-iodobenzoate;methyl 3-(2-fluoro-4-methylphenyl)-5-(2-propan-2-ylpyrazol-3-yl)benzoate;(2-propan-2-ylpyrazol-3-yl)boronic acid;hydroxide
CID 161935086
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;deuteriomethylphosphane;ethyl 3-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;methane
CID 167575695
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

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;deuterioethane;deuteriomethylphosphane;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;deuterioethane;deuteriomethylphosphane;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 158343594) 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;deuterioethane;deuteriomethylphosphane;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;deuterioethane;deuteriomethylphosphane;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;deuterioethane;deuteriomethylphosphane;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.[2H]CC.[2H]CP.[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;deuterioethane;deuteriomethylphosphane;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 YXUNLCDBAHHFOA-YYLKWROUSA-M. The full InChI is InChI=1S/C23H25N5O4.C23H23N5O4.C23H24N4O5.C15H17IN4O3.C10H14N2O2.C8H9BO4.C7H9IN2O2.C5H5IN2O2.C2H6.CH5N.CH4O.CH5P.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;4*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);1-2H3;2H2,1H3;2H,1H3;2H2,1H3;1H;;1H2/q;;;;;;;;;;;;;+1;/p-1/i;;;;;;;;1D;;;1D;;;.
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;deuterioethane;deuteriomethylphosphane;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;deuterioethane;deuteriomethylphosphane;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 2859.59 g/mol, XLogP of 1.18, 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;deuterioethane;deuteriomethylphosphane;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 158343594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).