ethyl 2,4-dioxo-4-phenylbutanoate;ethyl 2-oxopropanoate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide;1-phenylethanone;3-phenyl-2H-pyrrole-5-carboxylic acid

C84H85N11O13 — CID 159040192

About ethyl 2,4-dioxo-4-phenylbutanoate;ethyl 2-oxopropanoate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide;1-phenylethanone;3-phenyl-2H-pyrrole-5-carboxylic acid

ethyl 2,4-dioxo-4-phenylbutanoate;ethyl 2-oxopropanoate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide;1-phenylethanone;3-phenyl-2H-pyrrole-5-carboxylic acid (PubChem CID 159040192) has the molecular formula C84H85N11O13 and a molecular weight of 1456.67 g/mol. Its IUPAC name is ethyl 2,4-dioxo-4-phenylbutanoate;ethyl 2-oxopropanoate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide;1-phenylethanone;3-phenyl-2H-pyrrole-5-carboxylic acid.

Molecular Properties

• Compound Name: ethyl 2,4-dioxo-4-phenylbutanoate;ethyl 2-oxopropanoate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide;1-phenylethanone;3-phenyl-2H-pyrrole-5-carboxylic acid
• PubChem CID: 159040192
• Molecular Formula: C84H85N11O13
• Molecular Weight: 1456.67 g/mol
• Exact Mass: 1455.63
• IUPAC Name: ethyl 2,4-dioxo-4-phenylbutanoate;ethyl 2-oxopropanoate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide;1-phenylethanone;3-phenyl-2H-pyrrole-5-carboxylic acid
• SMILES: CC(=O)c1ccccc1.CCOC(=O)C(=O)CC(=O)c1ccccc1.CCOC(=O)C(C)=O.CCOC(=O)c1cc(-c2ccccc2)n[nH]1.Cc1cc(-c2ncc(CN)cc2C)ccn1.Cc1cc(-c2ncc(CNC(=O)c3cc(-c4ccccc4)n[nH]3)cc2C)ccn1.O=C(O)C1=NCC(c2ccccc2)=C1
• InChI: InChI=1S/C23H21N5O.C13H15N3.C12H12N2O2.C12H12O4.C11H9NO2.C8H8O.C5H8O3/c1-15-10-17(13-25-22(15)19-8-9-24-16(2)11-19)14-26-23(29)21-12-20(27-28-21)18-6-4-3-5-7-18;1-9-5-11(7-14)8-16-13(9)12-3-4-15-10(2)6-12;1-2-16-12(15)11-8-10(13-14-11)9-6-4-3-5-7-9;1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9;13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8;1-7(9)8-5-3-2-4-6-8;1-3-8-5(7)4(2)6/h3-13H,14H2,1-2H3,(H,26,29)(H,27,28);3-6,8H,7,14H2,1-2H3;3-8H,2H2,1H3,(H,13,14);3-7H,2,8H2,1H3;1-6H,7H2,(H,13,14);2-6H,1H3;3H2,1-2H3
• InChIKey: JVYLJDMHNWSXCQ-UHFFFAOYSA-N
• XLogP: 13.58
• TPSA: 360.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1456.67
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

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 ethyl 2,4-dioxo-4-phenylbutanoate;ethyl 2-oxopropanoate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide;1-phenylethanone;3-phenyl-2H-pyrrole-5-carboxylic acid?

The IUPAC name of ethyl 2,4-dioxo-4-phenylbutanoate;ethyl 2-oxopropanoate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide;1-phenylethanone;3-phenyl-2H-pyrrole-5-carboxylic acid (CID 159040192) is ethyl 2,4-dioxo-4-phenylbutanoate;ethyl 2-oxopropanoate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide;1-phenylethanone;3-phenyl-2H-pyrrole-5-carboxylic acid.

What is the SMILES notation for ethyl 2,4-dioxo-4-phenylbutanoate;ethyl 2-oxopropanoate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide;1-phenylethanone;3-phenyl-2H-pyrrole-5-carboxylic acid?

The canonical SMILES for ethyl 2,4-dioxo-4-phenylbutanoate;ethyl 2-oxopropanoate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide;1-phenylethanone;3-phenyl-2H-pyrrole-5-carboxylic acid is CC(=O)c1ccccc1.CCOC(=O)C(=O)CC(=O)c1ccccc1.CCOC(=O)C(C)=O.CCOC(=O)c1cc(-c2ccccc2)n[nH]1.Cc1cc(-c2ncc(CN)cc2C)ccn1.Cc1cc(-c2ncc(CNC(=O)c3cc(-c4ccccc4)n[nH]3)cc2C)ccn1.O=C(O)C1=NCC(c2ccccc2)=C1.

What is the InChIKey of ethyl 2,4-dioxo-4-phenylbutanoate;ethyl 2-oxopropanoate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide;1-phenylethanone;3-phenyl-2H-pyrrole-5-carboxylic acid?

The InChIKey is JVYLJDMHNWSXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O.C13H15N3.C12H12N2O2.C12H12O4.C11H9NO2.C8H8O.C5H8O3/c1-15-10-17(13-25-22(15)19-8-9-24-16(2)11-19)14-26-23(29)21-12-20(27-28-21)18-6-4-3-5-7-18;1-9-5-11(7-14)8-16-13(9)12-3-4-15-10(2)6-12;1-2-16-12(15)11-8-10(13-14-11)9-6-4-3-5-7-9;1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9;13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8;1-7(9)8-5-3-2-4-6-8;1-3-8-5(7)4(2)6/h3-13H,14H2,1-2H3,(H,26,29)(H,27,28);3-6,8H,7,14H2,1-2H3;3-8H,2H2,1H3,(H,13,14);3-7H,2,8H2,1H3;1-6H,7H2,(H,13,14);2-6H,1H3;3H2,1-2H3.

What are the key properties of ethyl 2,4-dioxo-4-phenylbutanoate;ethyl 2-oxopropanoate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide;1-phenylethanone;3-phenyl-2H-pyrrole-5-carboxylic acid?

ethyl 2,4-dioxo-4-phenylbutanoate;ethyl 2-oxopropanoate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide;1-phenylethanone;3-phenyl-2H-pyrrole-5-carboxylic acid has a molecular weight of 1456.67 g/mol, XLogP of 13.58, 20 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2,4-dioxo-4-phenylbutanoate;ethyl 2-oxopropanoate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide;1-phenylethanone;3-phenyl-2H-pyrrole-5-carboxylic acid is sourced from PubChem (CID 159040192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).