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

C₄₂H₃₈N₁₀O₅ — CID 157429742

About 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

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 (PubChem CID 157429742) has the molecular formula C₄₂H₃₈N₁₀O₅ and a molecular weight of 762.83 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157429742
• Molecular Formula: C₄₂H₃₈N₁₀O₅
• Molecular Weight: 762.83 g/mol
• Exact Mass: 762.30
• IUPAC Name: 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
• SMILES: CCOC(=O)c1cc(C)nn1-c1nccc(-c2ccccc2)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2nccc(-c3ccccc3)n2)n1
• InChI: InChI=1S/C25H22N6O3.C17H16N4O2/c1-16-14-21(24(34)28-20(22(32)23(26)33)15-17-8-4-2-5-9-17)31(30-16)25-27-13-12-19(29-25)18-10-6-3-7-11-18;1-3-23-16(22)15-11-12(2)20-21(15)17-18-10-9-14(19-17)13-7-5-4-6-8-13/h2-14,20H,15H2,1H3,(H2,26,33)(H,28,34);4-11H,3H2,1-2H3
• InChIKey: BQJRYPKDWFUXLZ-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 202.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.83
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)c1cc(C)nn1-c1nccc(-c2ccccc2)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2nccc(-c3ccccc3)n2)n1.

What is the InChIKey of 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?

The InChIKey is BQJRYPKDWFUXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3.C17H16N4O2/c1-16-14-21(24(34)28-20(22(32)23(26)33)15-17-8-4-2-5-9-17)31(30-16)25-27-13-12-19(29-25)18-10-6-3-7-11-18;1-3-23-16(22)15-11-12(2)20-21(15)17-18-10-9-14(19-17)13-7-5-4-6-8-13/h2-14,20H,15H2,1H3,(H2,26,33)(H,28,34);4-11H,3H2,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 762.83 g/mol, XLogP of 4.85, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157429742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157429742 — identifiers, structure, computed properties (public domain)

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