N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;ethyl 3-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate

C62H62F3IN12O10 — CID 159672908

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;ethyl 3-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;ethyl 3-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate (PubChem CID 159672908) has the molecular formula C62H62F3IN12O10 and a molecular weight of 1319.15 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;ethyl 3-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;ethyl 3-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate
• PubChem CID: 159672908
• Molecular Formula: C62H62F3IN12O10
• Molecular Weight: 1319.15 g/mol
• Exact Mass: 1318.37
• IUPAC Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;ethyl 3-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cn(C)nc1-c1ccc(F)cc1.CCOC(=O)c1cn(C)nc1I.Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-c2ccc(F)cc2)n1.Cn1cc(C(=O)NC(Cc2ccccc2)C(O)C(N)=O)c(-c2ccc(F)cc2)n1
• InChI: InChI=1S/C21H21FN4O3.C21H19FN4O3.C13H13FN2O2.C7H9IN2O2/c2*1-26-12-16(18(25-26)14-7-9-15(22)10-8-14)21(29)24-17(19(27)20(23)28)11-13-5-3-2-4-6-13;1-3-18-13(17)11-8-16(2)15-12(11)9-4-6-10(14)7-5-9;1-3-12-7(11)5-4-10(2)9-6(5)8/h2-10,12,17,19,27H,11H2,1H3,(H2,23,28)(H,24,29);2-10,12,17H,11H2,1H3,(H2,23,28)(H,24,29);4-8H,3H2,1-2H3;4H,3H2,1-2H3
• InChIKey: MUFLFTAAGBPUIU-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 305.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1319.15
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;ethyl 3-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate?

The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;ethyl 3-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate (CID 159672908) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;ethyl 3-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate.

What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;ethyl 3-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate?

The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;ethyl 3-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cn(C)nc1-c1ccc(F)cc1.CCOC(=O)c1cn(C)nc1I.Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-c2ccc(F)cc2)n1.Cn1cc(C(=O)NC(Cc2ccccc2)C(O)C(N)=O)c(-c2ccc(F)cc2)n1.

What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;ethyl 3-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate?

The InChIKey is MUFLFTAAGBPUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3.C21H19FN4O3.C13H13FN2O2.C7H9IN2O2/c2*1-26-12-16(18(25-26)14-7-9-15(22)10-8-14)21(29)24-17(19(27)20(23)28)11-13-5-3-2-4-6-13;1-3-18-13(17)11-8-16(2)15-12(11)9-4-6-10(14)7-5-9;1-3-12-7(11)5-4-10(2)9-6(5)8/h2-10,12,17,19,27H,11H2,1H3,(H2,23,28)(H,24,29);2-10,12,17H,11H2,1H3,(H2,23,28)(H,24,29);4-8H,3H2,1-2H3;4H,3H2,1-2H3.

What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;ethyl 3-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate?

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;ethyl 3-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate has a molecular weight of 1319.15 g/mol, XLogP of 6.64, 19 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;ethyl 3-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 159672908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).