sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;ethyl 5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylate;5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrochloride

C84H82ClN22NaO13 — CID 167655396

IUPACsodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;ethyl 5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylate;5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrochloride
SMILESCCOC(=O)c1cc(C)nn1-c1ncc2ccccc2n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ncc3ccccc3n2)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(O)C(N)=O)n(-c2ncc3ccccc3n2)n1.Cc1cc(C(=O)O)n(-c2ncc3ccccc3n2)n1.Cl.NC(=O)C(O)C(N)Cc1ccccc1.[Na+].[OH-]
InChIInChI=1S/C23H22N6O3.C23H20N6O3.C15H14N4O2.C13H10N4O2.C10H14N2O2.ClH.Na.H2O/c2*1-14-11-19(29(28-14)23-25-13-16-9-5-6-10-17(16)27-23)22(32)26-18(20(30)21(24)31)12-15-7-3-2-4-8-15;1-3-21-14(20)13-8-10(2)18-19(13)15-16-9-11-6-4-5-7-12(11)17-15;1-8-6-11(12(18)19)17(16-8)13-14-7-9-4-2-3-5-10(9)15-13;11-8(9(13)10(12)14)6-7-4-2-1-3-5-7;;;/h2-11,13,18,20,30H,12H2,1H3,(H2,24,31)(H,26,32);2-11,13,18H,12H2,1H3,(H2,24,31)(H,26,32);4-9H,3H2,1-2H3;2-7H,1H3,(H,18,19);1-5,8-9,13H,6,11H2,(H2,12,14);1H;;1H2/q;;;;;;+1;/p-1
InChIKeyHBHLKFFUHDDJKX-UHFFFAOYSA-M
MW1666.16 g/mol
LogP3.60
Rot. Bonds23

About sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;ethyl 5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylate;5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrochloride

sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;ethyl 5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylate;5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrochloride (PubChem CID 167655396) has the molecular formula C84H82ClN22NaO13 and a molecular weight of 1666.16 g/mol. Its IUPAC name is sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;ethyl 5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylate;5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrochloride.

Molecular Properties

Compound Namesodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;ethyl 5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylate;5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrochloride
PubChem CID167655396
Molecular FormulaC84H82ClN22NaO13
Molecular Weight1666.16 g/mol
Exact Mass1664.60
IUPAC Namesodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;ethyl 5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylate;5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrochloride
SMILESCCOC(=O)c1cc(C)nn1-c1ncc2ccccc2n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ncc3ccccc3n2)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(O)C(N)=O)n(-c2ncc3ccccc3n2)n1.Cc1cc(C(=O)O)n(-c2ncc3ccccc3n2)n1.Cl.NC(=O)C(O)C(N)Cc1ccccc1.[Na+].[OH-]
InChIInChI=1S/C23H22N6O3.C23H20N6O3.C15H14N4O2.C13H10N4O2.C10H14N2O2.ClH.Na.H2O/c2*1-14-11-19(29(28-14)23-25-13-16-9-5-6-10-17(16)27-23)22(32)26-18(20(30)21(24)31)12-15-7-3-2-4-8-15;1-3-21-14(20)13-8-10(2)18-19(13)15-16-9-11-6-4-5-7-12(11)17-15;1-8-6-11(12(18)19)17(16-8)13-14-7-9-4-2-3-5-10(9)15-13;11-8(9(13)10(12)14)6-7-4-2-1-3-5-7;;;/h2-11,13,18,20,30H,12H2,1H3,(H2,24,31)(H,26,32);2-11,13,18H,12H2,1H3,(H2,24,31)(H,26,32);4-9H,3H2,1-2H3;2-7H,1H3,(H,18,19);1-5,8-9,13H,6,11H2,(H2,12,14);1H;;1H2/q;;;;;;+1;/p-1
InChIKeyHBHLKFFUHDDJKX-UHFFFAOYSA-M
XLogP3.60
TPSA539.02 Ų
H-Bond Donors9
H-Bond Acceptors29
Rotatable Bonds23
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001666.16
LogP ≤ 53.60
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;ethyl 5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylate;5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrochloride with MolForge

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Related Compounds

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-4-(trifluoromethyl)pyrazole-5-carboxamide;2-chloropyrimidine;methane;1-pyrimidin-2-yl-4-(trifluoromethyl)pyrazole-5-carboxylic acid;2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine;4-(trifluoromethyl)-2H-pyrrole
CID 161735188
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(4-phenylpyrimidin-2-yl)pyrazole-3-carboxamide;ethyl 5-methyl-2-(4-phenylpyrimidin-2-yl)pyrazole-3-carboxylate
CID 157429742
2-Chloroquinazoline;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-1-quinazolin-2-ylpyrazole-3-carboxylate;ethyl 5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylate;hydrazine;quinazolin-2-ylhydrazine;hydrate
CID 157979050
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-(5-phenylpyrimidin-2-yl)pyrazole-3-carboxamide;ethyl 5-methyl-1-(5-phenylpyrimidin-2-yl)pyrazole-3-carboxylate
CID 158261969
5-amino-N-(2-oxo-2-quinolin-8-ylethyl)pyrazolo[1,5-c]quinazoline-2-carboxamide;5-aminopyrazolo[1,5-c]quinazoline-2-carbohydrazide;5-aminopyrazolo[1,5-c]quinazoline-2-carboxylic acid;tert-butyl 2-[(5-aminopyrazolo[1,5-c]quinazoline-2-carbonyl)amino]acetate;ethyl 5-aminopyrazolo[1,5-c]quinazoline-2-carboxylate;2-(5-quinolin-8-yl-1,3,4-oxadiazol-2-yl)pyrazolo[1,5-c]quinazolin-5-amine
CID 158497969
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(5-phenylpyrimidin-2-yl)pyrazole-3-carboxamide;ethyl 5-methyl-2-(5-phenylpyrimidin-2-yl)pyrazole-3-carboxylate
CID 158857995
CID 159074785
CID 159074785
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-(4-phenylpyrimidin-2-yl)pyrazole-3-carboxamide;ethyl 5-methyl-1-(4-phenylpyrimidin-2-yl)pyrazole-3-carboxylate
CID 159076991
Ethyl 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate;4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylic acid
CID 159708682
sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;deuteriomethylphosphane;ethyl 5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylate;5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrochloride
CID 159855745
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-benzylphenyl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-isocyanopyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-methoxypyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;formaldehyde
CID 160073373
ethyl 4-hydroxy-2-oxo-4-quinolin-4-ylbut-3-enoate;ethyl 1-(6-methyl-2-pyridinyl)-5-quinolin-4-ylpyrazole-3-carboxylate;methane;N-methoxy-N-methylquinoline-4-carboxamide;1-(6-methyl-2-pyridinyl)-5-quinolin-4-ylpyrazole-3-carboxylic acid;quinoline-4-carboxylic acid;1-quinolin-4-ylethanone
CID 160753002

Frequently Asked Questions

What is the IUPAC name of sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;ethyl 5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylate;5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrochloride?
The IUPAC name of sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;ethyl 5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylate;5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrochloride (CID 167655396) is sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;ethyl 5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylate;5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrochloride.
What is the SMILES notation for sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;ethyl 5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylate;5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrochloride?
The canonical SMILES for sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;ethyl 5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylate;5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrochloride is CCOC(=O)c1cc(C)nn1-c1ncc2ccccc2n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ncc3ccccc3n2)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(O)C(N)=O)n(-c2ncc3ccccc3n2)n1.Cc1cc(C(=O)O)n(-c2ncc3ccccc3n2)n1.Cl.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)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;ethyl 5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylate;5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrochloride?
The InChIKey is HBHLKFFUHDDJKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22N6O3.C23H20N6O3.C15H14N4O2.C13H10N4O2.C10H14N2O2.ClH.Na.H2O/c2*1-14-11-19(29(28-14)23-25-13-16-9-5-6-10-17(16)27-23)22(32)26-18(20(30)21(24)31)12-15-7-3-2-4-8-15;1-3-21-14(20)13-8-10(2)18-19(13)15-16-9-11-6-4-5-7-12(11)17-15;1-8-6-11(12(18)19)17(16-8)13-14-7-9-4-2-3-5-10(9)15-13;11-8(9(13)10(12)14)6-7-4-2-1-3-5-7;;;/h2-11,13,18,20,30H,12H2,1H3,(H2,24,31)(H,26,32);2-11,13,18H,12H2,1H3,(H2,24,31)(H,26,32);4-9H,3H2,1-2H3;2-7H,1H3,(H,18,19);1-5,8-9,13H,6,11H2,(H2,12,14);1H;;1H2/q;;;;;;+1;/p-1.
What are the key properties of sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;ethyl 5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylate;5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrochloride?
sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;ethyl 5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylate;5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrochloride has a molecular weight of 1666.16 g/mol, XLogP of 3.60, 23 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-5-methyl-2-quinazolin-2-ylpyrazole-3-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;ethyl 5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylate;5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrochloride is sourced from PubChem (CID 167655396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).