acetic acid;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxamide;2-bromo-3-methylpyridine;diazene;methyl 2,4-dioxopentanoate;methyl 5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate;bis(methyl 5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate);(3-methyl-2-pyridinyl)hydrazine;molecular hydrogen

C77H91BrN20O15 — CID 167702312

About acetic acid;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxamide;2-bromo-3-methylpyridine;diazene;methyl 2,4-dioxopentanoate;methyl 5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate;bis(methyl 5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate);(3-methyl-2-pyridinyl)hydrazine;molecular hydrogen

acetic acid;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxamide;2-bromo-3-methylpyridine;diazene;methyl 2,4-dioxopentanoate;methyl 5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate;bis(methyl 5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate);(3-methyl-2-pyridinyl)hydrazine;molecular hydrogen (PubChem CID 167702312) has the molecular formula C77H91BrN20O15 and a molecular weight of 1616.60 g/mol. Its IUPAC name is acetic acid;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxamide;2-bromo-3-methylpyridine;diazene;methyl 2,4-dioxopentanoate;methyl 5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate;bis(methyl 5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate);(3-methyl-2-pyridinyl)hydrazine;molecular hydrogen.

Molecular Properties

• Compound Name: acetic acid;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxamide;2-bromo-3-methylpyridine;diazene;methyl 2,4-dioxopentanoate;methyl 5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate;bis(methyl 5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate);(3-methyl-2-pyridinyl)hydrazine;molecular hydrogen
• PubChem CID: 167702312
• Molecular Formula: C77H91BrN20O15
• Molecular Weight: 1616.60 g/mol
• Exact Mass: 1614.62
• IUPAC Name: acetic acid;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxamide;2-bromo-3-methylpyridine;diazene;methyl 2,4-dioxopentanoate;methyl 5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate;bis(methyl 5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate);(3-methyl-2-pyridinyl)hydrazine;molecular hydrogen
• SMILES: CC(=O)O.COC(=O)C(=O)CC(C)=O.COC(=O)c1cc(C)n(-c2ncccc2C)n1.COC(=O)c1cc(C)nn1-c1ncccc1C.COC(=O)c1cc(C)nn1-c1ncccc1C.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ncccc2C)n1.Cc1cccnc1Br.Cc1cccnc1NN.[H]/N=N/[H].[H][H]
• InChI: InChI=1S/C21H21N5O3.3C12H13N3O2.C6H6BrN.C6H9N3.C6H8O4.C2H4O2.H2N2.H2/c1-13-7-6-10-23-20(13)26-17(11-14(2)25-26)21(29)24-16(18(27)19(22)28)12-15-8-4-3-5-9-15;1-8-5-4-6-13-11(8)15-9(2)7-10(14-15)12(16)17-3;2*1-8-5-4-6-13-11(8)15-10(12(16)17-3)7-9(2)14-15;1-5-3-2-4-8-6(5)7;1-5-3-2-4-8-6(5)9-7;1-4(7)3-5(8)6(9)10-2;1-2(3)4;1-2;/h3-11,16H,12H2,1-2H3,(H2,22,28)(H,24,29);3*4-7H,1-3H3;2-4H,1H3;2-4H,7H2,1H3,(H,8,9);3H2,1-2H3;1H3,(H,3,4);1-2H;1H/b;;;;;;;;2-1+
• InChIKey: WOGMLELXSPCJHF-REYRDFMPSA-N
• XLogP: 9.76
• TPSA: 500.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 17
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1616.60
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxamide;2-bromo-3-methylpyridine;diazene;methyl 2,4-dioxopentanoate;methyl 5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate;bis(methyl 5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate);(3-methyl-2-pyridinyl)hydrazine;molecular hydrogen?

The IUPAC name of acetic acid;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxamide;2-bromo-3-methylpyridine;diazene;methyl 2,4-dioxopentanoate;methyl 5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate;bis(methyl 5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate);(3-methyl-2-pyridinyl)hydrazine;molecular hydrogen (CID 167702312) is acetic acid;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxamide;2-bromo-3-methylpyridine;diazene;methyl 2,4-dioxopentanoate;methyl 5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate;bis(methyl 5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate);(3-methyl-2-pyridinyl)hydrazine;molecular hydrogen.

What is the SMILES notation for acetic acid;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxamide;2-bromo-3-methylpyridine;diazene;methyl 2,4-dioxopentanoate;methyl 5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate;bis(methyl 5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate);(3-methyl-2-pyridinyl)hydrazine;molecular hydrogen?

The canonical SMILES for acetic acid;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxamide;2-bromo-3-methylpyridine;diazene;methyl 2,4-dioxopentanoate;methyl 5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate;bis(methyl 5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate);(3-methyl-2-pyridinyl)hydrazine;molecular hydrogen is CC(=O)O.COC(=O)C(=O)CC(C)=O.COC(=O)c1cc(C)n(-c2ncccc2C)n1.COC(=O)c1cc(C)nn1-c1ncccc1C.COC(=O)c1cc(C)nn1-c1ncccc1C.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ncccc2C)n1.Cc1cccnc1Br.Cc1cccnc1NN.[H]/N=N/[H].[H][H].

What is the InChIKey of acetic acid;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxamide;2-bromo-3-methylpyridine;diazene;methyl 2,4-dioxopentanoate;methyl 5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate;bis(methyl 5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate);(3-methyl-2-pyridinyl)hydrazine;molecular hydrogen?

The InChIKey is WOGMLELXSPCJHF-REYRDFMPSA-N. The full InChI is InChI=1S/C21H21N5O3.3C12H13N3O2.C6H6BrN.C6H9N3.C6H8O4.C2H4O2.H2N2.H2/c1-13-7-6-10-23-20(13)26-17(11-14(2)25-26)21(29)24-16(18(27)19(22)28)12-15-8-4-3-5-9-15;1-8-5-4-6-13-11(8)15-9(2)7-10(14-15)12(16)17-3;2*1-8-5-4-6-13-11(8)15-10(12(16)17-3)7-9(2)14-15;1-5-3-2-4-8-6(5)7;1-5-3-2-4-8-6(5)9-7;1-4(7)3-5(8)6(9)10-2;1-2(3)4;1-2;/h3-11,16H,12H2,1-2H3,(H2,22,28)(H,24,29);3*4-7H,1-3H3;2-4H,1H3;2-4H,7H2,1H3,(H,8,9);3H2,1-2H3;1H3,(H,3,4);1-2H;1H/b;;;;;;;;2-1+;.

What are the key properties of acetic acid;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxamide;2-bromo-3-methylpyridine;diazene;methyl 2,4-dioxopentanoate;methyl 5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate;bis(methyl 5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate);(3-methyl-2-pyridinyl)hydrazine;molecular hydrogen?

acetic acid;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxamide;2-bromo-3-methylpyridine;diazene;methyl 2,4-dioxopentanoate;methyl 5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate;bis(methyl 5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate);(3-methyl-2-pyridinyl)hydrazine;molecular hydrogen has a molecular weight of 1616.60 g/mol, XLogP of 9.76, 17 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxamide;2-bromo-3-methylpyridine;diazene;methyl 2,4-dioxopentanoate;methyl 5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate;bis(methyl 5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate);(3-methyl-2-pyridinyl)hydrazine;molecular hydrogen is sourced from PubChem (CID 167702312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).