diethyl oxalate;ethyl 2,4-dioxo-4-pyridin-2-ylbutanoate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(3-pyridin-2-yl-1H-pyrazol-5-yl)propan-1-one;1-pyridin-2-ylethanone;3-pyridin-2-yl-1H-pyrazole-5-carboxylic acid

C80H82N16O14 — CID 161099253

About diethyl oxalate;ethyl 2,4-dioxo-4-pyridin-2-ylbutanoate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(3-pyridin-2-yl-1H-pyrazol-5-yl)propan-1-one;1-pyridin-2-ylethanone;3-pyridin-2-yl-1H-pyrazole-5-carboxylic acid

diethyl oxalate;ethyl 2,4-dioxo-4-pyridin-2-ylbutanoate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(3-pyridin-2-yl-1H-pyrazol-5-yl)propan-1-one;1-pyridin-2-ylethanone;3-pyridin-2-yl-1H-pyrazole-5-carboxylic acid (PubChem CID 161099253) has the molecular formula C80H82N16O14 and a molecular weight of 1491.63 g/mol. Its IUPAC name is diethyl oxalate;ethyl 2,4-dioxo-4-pyridin-2-ylbutanoate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(3-pyridin-2-yl-1H-pyrazol-5-yl)propan-1-one;1-pyridin-2-ylethanone;3-pyridin-2-yl-1H-pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: diethyl oxalate;ethyl 2,4-dioxo-4-pyridin-2-ylbutanoate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(3-pyridin-2-yl-1H-pyrazol-5-yl)propan-1-one;1-pyridin-2-ylethanone;3-pyridin-2-yl-1H-pyrazole-5-carboxylic acid
• PubChem CID: 161099253
• Molecular Formula: C80H82N16O14
• Molecular Weight: 1491.63 g/mol
• Exact Mass: 1490.62
• IUPAC Name: diethyl oxalate;ethyl 2,4-dioxo-4-pyridin-2-ylbutanoate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(3-pyridin-2-yl-1H-pyrazol-5-yl)propan-1-one;1-pyridin-2-ylethanone;3-pyridin-2-yl-1H-pyrazole-5-carboxylic acid
• SMILES: CC(=O)c1ccccn1.CCOC(=O)C(=O)CC(=O)c1ccccn1.CCOC(=O)C(=O)OCC.CCOC(=O)c1cc(-c2ccccn2)n[nH]1.Cc1cc(-c2ncc(CCC(=O)c3cc(-c4ccccn4)n[nH]3)cc2C)ccn1.Cc1cc(-c2ncc(CN)cc2C)ccn1.O=C(O)c1cc(-c2ccccn2)n[nH]1
• InChI: InChI=1S/C23H21N5O.C13H15N3.C11H11N3O2.C11H11NO4.C9H7N3O2.C7H7NO.C6H10O4/c1-15-11-17(14-26-23(15)18-8-10-24-16(2)12-18)6-7-22(29)21-13-20(27-28-21)19-5-3-4-9-25-19;1-9-5-11(7-14)8-16-13(9)12-3-4-15-10(2)6-12;1-2-16-11(15)10-7-9(13-14-10)8-5-3-4-6-12-8;1-2-16-11(15)10(14)7-9(13)8-5-3-4-6-12-8;13-9(14)8-5-7(11-12-8)6-3-1-2-4-10-6;1-6(9)7-4-2-3-5-8-7;1-3-9-5(7)6(8)10-4-2/h3-5,8-14H,6-7H2,1-2H3,(H,27,28);3-6,8H,7,14H2,1-2H3;3-7H,2H2,1H3,(H,13,14);3-6H,2,7H2,1H3;1-5H,(H,11,12)(H,13,14);2-5H,1H3;3-4H2,1-2H3
• InChIKey: UIFCDQUYRQEVAQ-UHFFFAOYSA-N
• XLogP: 11.58
• TPSA: 438.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1491.63
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl oxalate;ethyl 2,4-dioxo-4-pyridin-2-ylbutanoate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(3-pyridin-2-yl-1H-pyrazol-5-yl)propan-1-one;1-pyridin-2-ylethanone;3-pyridin-2-yl-1H-pyrazole-5-carboxylic acid?

The IUPAC name of diethyl oxalate;ethyl 2,4-dioxo-4-pyridin-2-ylbutanoate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(3-pyridin-2-yl-1H-pyrazol-5-yl)propan-1-one;1-pyridin-2-ylethanone;3-pyridin-2-yl-1H-pyrazole-5-carboxylic acid (CID 161099253) is diethyl oxalate;ethyl 2,4-dioxo-4-pyridin-2-ylbutanoate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(3-pyridin-2-yl-1H-pyrazol-5-yl)propan-1-one;1-pyridin-2-ylethanone;3-pyridin-2-yl-1H-pyrazole-5-carboxylic acid.

What is the SMILES notation for diethyl oxalate;ethyl 2,4-dioxo-4-pyridin-2-ylbutanoate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(3-pyridin-2-yl-1H-pyrazol-5-yl)propan-1-one;1-pyridin-2-ylethanone;3-pyridin-2-yl-1H-pyrazole-5-carboxylic acid?

The canonical SMILES for diethyl oxalate;ethyl 2,4-dioxo-4-pyridin-2-ylbutanoate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(3-pyridin-2-yl-1H-pyrazol-5-yl)propan-1-one;1-pyridin-2-ylethanone;3-pyridin-2-yl-1H-pyrazole-5-carboxylic acid is CC(=O)c1ccccn1.CCOC(=O)C(=O)CC(=O)c1ccccn1.CCOC(=O)C(=O)OCC.CCOC(=O)c1cc(-c2ccccn2)n[nH]1.Cc1cc(-c2ncc(CCC(=O)c3cc(-c4ccccn4)n[nH]3)cc2C)ccn1.Cc1cc(-c2ncc(CN)cc2C)ccn1.O=C(O)c1cc(-c2ccccn2)n[nH]1.

What is the InChIKey of diethyl oxalate;ethyl 2,4-dioxo-4-pyridin-2-ylbutanoate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(3-pyridin-2-yl-1H-pyrazol-5-yl)propan-1-one;1-pyridin-2-ylethanone;3-pyridin-2-yl-1H-pyrazole-5-carboxylic acid?

The InChIKey is UIFCDQUYRQEVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O.C13H15N3.C11H11N3O2.C11H11NO4.C9H7N3O2.C7H7NO.C6H10O4/c1-15-11-17(14-26-23(15)18-8-10-24-16(2)12-18)6-7-22(29)21-13-20(27-28-21)19-5-3-4-9-25-19;1-9-5-11(7-14)8-16-13(9)12-3-4-15-10(2)6-12;1-2-16-11(15)10-7-9(13-14-10)8-5-3-4-6-12-8;1-2-16-11(15)10(14)7-9(13)8-5-3-4-6-12-8;13-9(14)8-5-7(11-12-8)6-3-1-2-4-10-6;1-6(9)7-4-2-3-5-8-7;1-3-9-5(7)6(8)10-4-2/h3-5,8-14H,6-7H2,1-2H3,(H,27,28);3-6,8H,7,14H2,1-2H3;3-7H,2H2,1H3,(H,13,14);3-6H,2,7H2,1H3;1-5H,(H,11,12)(H,13,14);2-5H,1H3;3-4H2,1-2H3.

What are the key properties of diethyl oxalate;ethyl 2,4-dioxo-4-pyridin-2-ylbutanoate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(3-pyridin-2-yl-1H-pyrazol-5-yl)propan-1-one;1-pyridin-2-ylethanone;3-pyridin-2-yl-1H-pyrazole-5-carboxylic acid?

diethyl oxalate;ethyl 2,4-dioxo-4-pyridin-2-ylbutanoate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(3-pyridin-2-yl-1H-pyrazol-5-yl)propan-1-one;1-pyridin-2-ylethanone;3-pyridin-2-yl-1H-pyrazole-5-carboxylic acid has a molecular weight of 1491.63 g/mol, XLogP of 11.58, 21 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl oxalate;ethyl 2,4-dioxo-4-pyridin-2-ylbutanoate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(3-pyridin-2-yl-1H-pyrazol-5-yl)propan-1-one;1-pyridin-2-ylethanone;3-pyridin-2-yl-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 161099253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).