N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-fluoro-2-pyridinyl)-5-methylpyrazole-3-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide)

C₉₄H₈₄Cl₂FN₂₉O₁₅ — CID 159961153

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-fluoro-2-pyridinyl)-5-methylpyrazole-3-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide)

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-fluoro-2-pyridinyl)-5-methylpyrazole-3-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide) (PubChem CID 159961153) has the molecular formula C₉₄H₈₄Cl₂FN₂₉O₁₅ and a molecular weight of 1949.80 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-fluoro-2-pyridinyl)-5-methylpyrazole-3-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide).

Molecular Properties

• Compound Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-fluoro-2-pyridinyl)-5-methylpyrazole-3-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide)
• PubChem CID: 159961153
• Molecular Formula: C₉₄H₈₄Cl₂FN₂₉O₁₅
• Molecular Weight: 1949.80 g/mol
• Exact Mass: 1947.61
• IUPAC Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-fluoro-2-pyridinyl)-5-methylpyrazole-3-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide)
• SMILES: Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ncccc2F)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ncccn2)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ncccn2)n1.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1c(Cl)cnn1-c1ncccn1.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)nn1-c1ncccn1
• InChI: InChI=1S/C20H18FN5O3.2C19H18N6O3.2C18H15ClN6O3/c1-12-10-16(26(25-12)19-14(21)8-5-9-23-19)20(29)24-15(17(27)18(22)28)11-13-6-3-2-4-7-13;2*1-12-10-15(25(24-12)19-21-8-5-9-22-19)18(28)23-14(16(26)17(20)27)11-13-6-3-2-4-7-13;19-12-10-23-25(18-21-7-4-8-22-18)14(12)17(28)24-13(15(26)16(20)27)9-11-5-2-1-3-6-11;19-14-10-13(25(24-14)18-21-7-4-8-22-18)17(28)23-12(15(26)16(20)27)9-11-5-2-1-3-6-11/h2-10,15H,11H2,1H3,(H2,22,28)(H,24,29);2*2-10,14H,11H2,1H3,(H2,20,27)(H,23,28);1-8,10,13H,9H2,(H2,20,27)(H,24,28);1-8,10,12H,9H2,(H2,20,27)(H,23,28)
• InChIKey: ODIRVQNHDPRHQG-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 651.41 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 35
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1949.80
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

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)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-fluoro-2-pyridinyl)-5-methylpyrazole-3-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide)?

The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-fluoro-2-pyridinyl)-5-methylpyrazole-3-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide) (CID 159961153) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-fluoro-2-pyridinyl)-5-methylpyrazole-3-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide).

What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-fluoro-2-pyridinyl)-5-methylpyrazole-3-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide)?

The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-fluoro-2-pyridinyl)-5-methylpyrazole-3-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide) is Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ncccc2F)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ncccn2)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ncccn2)n1.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1c(Cl)cnn1-c1ncccn1.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)nn1-c1ncccn1.

What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-fluoro-2-pyridinyl)-5-methylpyrazole-3-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide)?

The InChIKey is ODIRVQNHDPRHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3.2C19H18N6O3.2C18H15ClN6O3/c1-12-10-16(26(25-12)19-14(21)8-5-9-23-19)20(29)24-15(17(27)18(22)28)11-13-6-3-2-4-7-13;2*1-12-10-15(25(24-12)19-21-8-5-9-22-19)18(28)23-14(16(26)17(20)27)11-13-6-3-2-4-7-13;19-12-10-23-25(18-21-7-4-8-22-18)14(12)17(28)24-13(15(26)16(20)27)9-11-5-2-1-3-6-11;19-14-10-13(25(24-14)18-21-7-4-8-22-18)17(28)23-12(15(26)16(20)27)9-11-5-2-1-3-6-11/h2-10,15H,11H2,1H3,(H2,22,28)(H,24,29);2*2-10,14H,11H2,1H3,(H2,20,27)(H,23,28);1-8,10,13H,9H2,(H2,20,27)(H,24,28);1-8,10,12H,9H2,(H2,20,27)(H,23,28).

What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-fluoro-2-pyridinyl)-5-methylpyrazole-3-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide)?

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-fluoro-2-pyridinyl)-5-methylpyrazole-3-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide) has a molecular weight of 1949.80 g/mol, XLogP of 3.27, 35 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-fluoro-2-pyridinyl)-5-methylpyrazole-3-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide) is sourced from PubChem (CID 159961153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159961153 — identifiers, structure, computed properties (public domain)

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