4-(4-amino-5-methylpyrazol-1-yl)-N-methylbenzamide;carbon dioxide;2-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]isoindole-1,3-dione;ethanol;ethyl 4-[4-(1,3-dioxoisoindol-2-yl)-5-methylpyrazol-1-yl]benzoate;(4-ethylphenyl)methanamine;methanamine;methyl 3-bromopyridine-4-carboxylate;3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylate

C106H113BrN20O19 — CID 159300244

About 4-(4-amino-5-methylpyrazol-1-yl)-N-methylbenzamide;carbon dioxide;2-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]isoindole-1,3-dione;ethanol;ethyl 4-[4-(1,3-dioxoisoindol-2-yl)-5-methylpyrazol-1-yl]benzoate;(4-ethylphenyl)methanamine;methanamine;methyl 3-bromopyridine-4-carboxylate;3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylate

4-(4-amino-5-methylpyrazol-1-yl)-N-methylbenzamide;carbon dioxide;2-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]isoindole-1,3-dione;ethanol;ethyl 4-[4-(1,3-dioxoisoindol-2-yl)-5-methylpyrazol-1-yl]benzoate;(4-ethylphenyl)methanamine;methanamine;methyl 3-bromopyridine-4-carboxylate;3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylate (PubChem CID 159300244) has the molecular formula C106H113BrN20O19 and a molecular weight of 2051.09 g/mol. Its IUPAC name is 4-(4-amino-5-methylpyrazol-1-yl)-N-methylbenzamide;carbon dioxide;2-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]isoindole-1,3-dione;ethanol;ethyl 4-[4-(1,3-dioxoisoindol-2-yl)-5-methylpyrazol-1-yl]benzoate;(4-ethylphenyl)methanamine;methanamine;methyl 3-bromopyridine-4-carboxylate;3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: 4-(4-amino-5-methylpyrazol-1-yl)-N-methylbenzamide;carbon dioxide;2-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]isoindole-1,3-dione;ethanol;ethyl 4-[4-(1,3-dioxoisoindol-2-yl)-5-methylpyrazol-1-yl]benzoate;(4-ethylphenyl)methanamine;methanamine;methyl 3-bromopyridine-4-carboxylate;3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylate
• PubChem CID: 159300244
• Molecular Formula: C106H113BrN20O19
• Molecular Weight: 2051.09 g/mol
• Exact Mass: 2048.77
• IUPAC Name: 4-(4-amino-5-methylpyrazol-1-yl)-N-methylbenzamide;carbon dioxide;2-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]isoindole-1,3-dione;ethanol;ethyl 4-[4-(1,3-dioxoisoindol-2-yl)-5-methylpyrazol-1-yl]benzoate;(4-ethylphenyl)methanamine;methanamine;methyl 3-bromopyridine-4-carboxylate;3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylate
• SMILES: CC(=O)/C(=C\N(C)C)N1C(=O)c2ccccc2C1=O.CCO.CCOC(=O)c1ccc(-n2ncc(N3C(=O)c4ccccc4C3=O)c2C)cc1.CCc1ccc(CN)cc1.CN.CNC(=O)c1ccc(-n2ncc(Cc3cnccc3C(=O)O)c2C)cc1.CNC(=O)c1ccc(-n2ncc(Cc3cnccc3C(=O)OC)c2C)cc1.CNC(=O)c1ccc(-n2ncc(N)c2C)cc1.COC(=O)c1ccncc1Br.O=C=O
• InChI: InChI=1S/C21H17N3O4.C20H20N4O3.C19H18N4O3.C14H14N2O3.C12H14N4O.C9H13N.C7H6BrNO2.C2H6O.CH5N.CO2/c1-3-28-21(27)14-8-10-15(11-9-14)24-13(2)18(12-22-24)23-19(25)16-6-4-5-7-17(16)20(23)26;1-13-15(10-16-11-22-9-8-18(16)20(26)27-3)12-23-24(13)17-6-4-14(5-7-17)19(25)21-2;1-12-14(9-15-10-21-8-7-17(15)19(25)26)11-22-23(12)16-5-3-13(4-6-16)18(24)20-2;1-9(17)12(8-15(2)3)16-13(18)10-6-4-5-7-11(10)14(16)19;1-8-11(13)7-15-16(8)10-5-3-9(4-6-10)12(17)14-2;1-2-8-3-5-9(7-10)6-4-8;1-11-7(10)5-2-3-9-4-6(5)8;1-2-3;1-2;2-1-3/h4-12H,3H2,1-2H3;4-9,11-12H,10H2,1-3H3,(H,21,25);3-8,10-11H,9H2,1-2H3,(H,20,24)(H,25,26);4-8H,1-3H3;3-7H,13H2,1-2H3,(H,14,17);3-6H,2,7,10H2,1H3;2-4H,1H3;3H,2H2,1H3;2H2,1H3;/b;;;12-8+
• InChIKey: LBFWXFDFFOOQQN-VXLQWEBCSA-N
• XLogP: 12.42
• TPSA: 540.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 22
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2051.09
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-5-methylpyrazol-1-yl)-N-methylbenzamide;carbon dioxide;2-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]isoindole-1,3-dione;ethanol;ethyl 4-[4-(1,3-dioxoisoindol-2-yl)-5-methylpyrazol-1-yl]benzoate;(4-ethylphenyl)methanamine;methanamine;methyl 3-bromopyridine-4-carboxylate;3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylate?

The IUPAC name of 4-(4-amino-5-methylpyrazol-1-yl)-N-methylbenzamide;carbon dioxide;2-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]isoindole-1,3-dione;ethanol;ethyl 4-[4-(1,3-dioxoisoindol-2-yl)-5-methylpyrazol-1-yl]benzoate;(4-ethylphenyl)methanamine;methanamine;methyl 3-bromopyridine-4-carboxylate;3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylate (CID 159300244) is 4-(4-amino-5-methylpyrazol-1-yl)-N-methylbenzamide;carbon dioxide;2-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]isoindole-1,3-dione;ethanol;ethyl 4-[4-(1,3-dioxoisoindol-2-yl)-5-methylpyrazol-1-yl]benzoate;(4-ethylphenyl)methanamine;methanamine;methyl 3-bromopyridine-4-carboxylate;3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylate.

What is the SMILES notation for 4-(4-amino-5-methylpyrazol-1-yl)-N-methylbenzamide;carbon dioxide;2-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]isoindole-1,3-dione;ethanol;ethyl 4-[4-(1,3-dioxoisoindol-2-yl)-5-methylpyrazol-1-yl]benzoate;(4-ethylphenyl)methanamine;methanamine;methyl 3-bromopyridine-4-carboxylate;3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylate?

The canonical SMILES for 4-(4-amino-5-methylpyrazol-1-yl)-N-methylbenzamide;carbon dioxide;2-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]isoindole-1,3-dione;ethanol;ethyl 4-[4-(1,3-dioxoisoindol-2-yl)-5-methylpyrazol-1-yl]benzoate;(4-ethylphenyl)methanamine;methanamine;methyl 3-bromopyridine-4-carboxylate;3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylate is CC(=O)/C(=C\N(C)C)N1C(=O)c2ccccc2C1=O.CCO.CCOC(=O)c1ccc(-n2ncc(N3C(=O)c4ccccc4C3=O)c2C)cc1.CCc1ccc(CN)cc1.CN.CNC(=O)c1ccc(-n2ncc(Cc3cnccc3C(=O)O)c2C)cc1.CNC(=O)c1ccc(-n2ncc(Cc3cnccc3C(=O)OC)c2C)cc1.CNC(=O)c1ccc(-n2ncc(N)c2C)cc1.COC(=O)c1ccncc1Br.O=C=O.

What is the InChIKey of 4-(4-amino-5-methylpyrazol-1-yl)-N-methylbenzamide;carbon dioxide;2-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]isoindole-1,3-dione;ethanol;ethyl 4-[4-(1,3-dioxoisoindol-2-yl)-5-methylpyrazol-1-yl]benzoate;(4-ethylphenyl)methanamine;methanamine;methyl 3-bromopyridine-4-carboxylate;3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylate?

The InChIKey is LBFWXFDFFOOQQN-VXLQWEBCSA-N. The full InChI is InChI=1S/C21H17N3O4.C20H20N4O3.C19H18N4O3.C14H14N2O3.C12H14N4O.C9H13N.C7H6BrNO2.C2H6O.CH5N.CO2/c1-3-28-21(27)14-8-10-15(11-9-14)24-13(2)18(12-22-24)23-19(25)16-6-4-5-7-17(16)20(23)26;1-13-15(10-16-11-22-9-8-18(16)20(26)27-3)12-23-24(13)17-6-4-14(5-7-17)19(25)21-2;1-12-14(9-15-10-21-8-7-17(15)19(25)26)11-22-23(12)16-5-3-13(4-6-16)18(24)20-2;1-9(17)12(8-15(2)3)16-13(18)10-6-4-5-7-11(10)14(16)19;1-8-11(13)7-15-16(8)10-5-3-9(4-6-10)12(17)14-2;1-2-8-3-5-9(7-10)6-4-8;1-11-7(10)5-2-3-9-4-6(5)8;1-2-3;1-2;2-1-3/h4-12H,3H2,1-2H3;4-9,11-12H,10H2,1-3H3,(H,21,25);3-8,10-11H,9H2,1-2H3,(H,20,24)(H,25,26);4-8H,1-3H3;3-7H,13H2,1-2H3,(H,14,17);3-6H,2,7,10H2,1H3;2-4H,1H3;3H,2H2,1H3;2H2,1H3;/b;;;12-8+;;;;;;.

What are the key properties of 4-(4-amino-5-methylpyrazol-1-yl)-N-methylbenzamide;carbon dioxide;2-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]isoindole-1,3-dione;ethanol;ethyl 4-[4-(1,3-dioxoisoindol-2-yl)-5-methylpyrazol-1-yl]benzoate;(4-ethylphenyl)methanamine;methanamine;methyl 3-bromopyridine-4-carboxylate;3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylate?

4-(4-amino-5-methylpyrazol-1-yl)-N-methylbenzamide;carbon dioxide;2-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]isoindole-1,3-dione;ethanol;ethyl 4-[4-(1,3-dioxoisoindol-2-yl)-5-methylpyrazol-1-yl]benzoate;(4-ethylphenyl)methanamine;methanamine;methyl 3-bromopyridine-4-carboxylate;3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylate has a molecular weight of 2051.09 g/mol, XLogP of 12.42, 22 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-amino-5-methylpyrazol-1-yl)-N-methylbenzamide;carbon dioxide;2-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]isoindole-1,3-dione;ethanol;ethyl 4-[4-(1,3-dioxoisoindol-2-yl)-5-methylpyrazol-1-yl]benzoate;(4-ethylphenyl)methanamine;methanamine;methyl 3-bromopyridine-4-carboxylate;3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 159300244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).