N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(4-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[4-(3-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide;(3-fluorophenyl)boronic acid

C54H52BBrF2N8O8 — CID 160573922

About N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(4-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[4-(3-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide;(3-fluorophenyl)boronic acid

N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(4-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[4-(3-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide;(3-fluorophenyl)boronic acid (PubChem CID 160573922) has the molecular formula C54H52BBrF2N8O8 and a molecular weight of 1069.77 g/mol. Its IUPAC name is N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(4-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[4-(3-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide;(3-fluorophenyl)boronic acid.

Molecular Properties

• Compound Name: N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(4-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[4-(3-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide;(3-fluorophenyl)boronic acid
• PubChem CID: 160573922
• Molecular Formula: C54H52BBrF2N8O8
• Molecular Weight: 1069.77 g/mol
• Exact Mass: 1068.32
• IUPAC Name: N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(4-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[4-(3-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide;(3-fluorophenyl)boronic acid
• SMILES: Cc1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(N)=O)n(-c2ccc(-c3cccc(F)c3)cc2)n1.Cc1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(N)=O)n(-c2ccc(Br)cc2)n1.OB(O)c1cccc(F)c1
• InChI: InChI=1S/C27H25FN4O3.C21H21BrN4O3.C6H6BFO2/c1-17-14-24(27(35)30-23(25(33)26(29)34)15-18-6-3-2-4-7-18)32(31-17)22-12-10-19(11-13-22)20-8-5-9-21(28)16-20;1-13-11-18(26(25-13)16-9-7-15(22)8-10-16)21(29)24-17(19(27)20(23)28)12-14-5-3-2-4-6-14;8-6-3-1-2-5(4-6)7(9)10/h2-14,16,23,25,33H,15H2,1H3,(H2,29,34)(H,30,35);2-11,17,19,27H,12H2,1H3,(H2,23,28)(H,24,29);1-4,9-10H/t23-,25?;17-,19?;/m00./s1
• InChIKey: RAWZLFJNDWMWHH-QWRGEMSVSA-N
• XLogP: 4.81
• TPSA: 260.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.77
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(4-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[4-(3-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide;(3-fluorophenyl)boronic acid?

The IUPAC name of N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(4-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[4-(3-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide;(3-fluorophenyl)boronic acid (CID 160573922) is N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(4-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[4-(3-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide;(3-fluorophenyl)boronic acid.

What is the SMILES notation for N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(4-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[4-(3-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide;(3-fluorophenyl)boronic acid?

The canonical SMILES for N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(4-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[4-(3-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide;(3-fluorophenyl)boronic acid is Cc1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(N)=O)n(-c2ccc(-c3cccc(F)c3)cc2)n1.Cc1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(N)=O)n(-c2ccc(Br)cc2)n1.OB(O)c1cccc(F)c1.

What is the InChIKey of N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(4-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[4-(3-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide;(3-fluorophenyl)boronic acid?

The InChIKey is RAWZLFJNDWMWHH-QWRGEMSVSA-N. The full InChI is InChI=1S/C27H25FN4O3.C21H21BrN4O3.C6H6BFO2/c1-17-14-24(27(35)30-23(25(33)26(29)34)15-18-6-3-2-4-7-18)32(31-17)22-12-10-19(11-13-22)20-8-5-9-21(28)16-20;1-13-11-18(26(25-13)16-9-7-15(22)8-10-16)21(29)24-17(19(27)20(23)28)12-14-5-3-2-4-6-14;8-6-3-1-2-5(4-6)7(9)10/h2-14,16,23,25,33H,15H2,1H3,(H2,29,34)(H,30,35);2-11,17,19,27H,12H2,1H3,(H2,23,28)(H,24,29);1-4,9-10H/t23-,25?;17-,19?;/m00./s1.

What are the key properties of N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(4-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[4-(3-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide;(3-fluorophenyl)boronic acid?

N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(4-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[4-(3-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide;(3-fluorophenyl)boronic acid has a molecular weight of 1069.77 g/mol, XLogP of 4.81, 16 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(4-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[4-(3-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide;(3-fluorophenyl)boronic acid is sourced from PubChem (CID 160573922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).