3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(2-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride

C87H85ClF4N12O17 — CID 162175467

About 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(2-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride

3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(2-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride (PubChem CID 162175467) has the molecular formula C87H85ClF4N12O17 and a molecular weight of 1682.15 g/mol. Its IUPAC name is 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(2-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride.

Molecular Properties

• Compound Name: 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(2-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride
• PubChem CID: 162175467
• Molecular Formula: C87H85ClF4N12O17
• Molecular Weight: 1682.15 g/mol
• Exact Mass: 1680.58
• IUPAC Name: 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(2-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride
• SMILES: COC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C)nc1-c1ccccc1F.COC(=O)C(O)C(Cc1ccccc1)NC(=O)c1cn(C)nc1-c1ccccc1F.COC(=O)C(O)C(N)Cc1ccccc1.Cl.Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)O)c(-c2ccccc2F)n1.Cn1cc(C(=O)O)c(-c2ccccc2F)n1
• InChI: InChI=1S/C22H22FN3O4.C22H20FN3O4.C21H18FN3O4.C11H9FN2O2.C11H15NO3.ClH/c2*1-26-13-16(19(25-26)15-10-6-7-11-17(15)23)21(28)24-18(20(27)22(29)30-2)12-14-8-4-3-5-9-14;1-25-12-15(18(24-25)14-9-5-6-10-16(14)22)20(27)23-17(19(26)21(28)29)11-13-7-3-2-4-8-13;1-14-6-8(11(15)16)10(13-14)7-4-2-3-5-9(7)12;1-15-11(14)10(13)9(12)7-8-5-3-2-4-6-8;/h3-11,13,18,20,27H,12H2,1-2H3,(H,24,28);3-11,13,18H,12H2,1-2H3,(H,24,28);2-10,12,17H,11H2,1H3,(H,23,27)(H,28,29);2-6H,1H3,(H,15,16);2-6,9-10,13H,7,12H2,1H3;1H
• InChIKey: JOCZFWRMUUVMGP-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 412.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 27
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1682.15
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(2-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride?

The IUPAC name of 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(2-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride (CID 162175467) is 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(2-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride.

What is the SMILES notation for 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(2-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride?

The canonical SMILES for 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(2-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride is COC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C)nc1-c1ccccc1F.COC(=O)C(O)C(Cc1ccccc1)NC(=O)c1cn(C)nc1-c1ccccc1F.COC(=O)C(O)C(N)Cc1ccccc1.Cl.Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)O)c(-c2ccccc2F)n1.Cn1cc(C(=O)O)c(-c2ccccc2F)n1.

What is the InChIKey of 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(2-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride?

The InChIKey is JOCZFWRMUUVMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4.C22H20FN3O4.C21H18FN3O4.C11H9FN2O2.C11H15NO3.ClH/c2*1-26-13-16(19(25-26)15-10-6-7-11-17(15)23)21(28)24-18(20(27)22(29)30-2)12-14-8-4-3-5-9-14;1-25-12-15(18(24-25)14-9-5-6-10-16(14)22)20(27)23-17(19(26)21(28)29)11-13-7-3-2-4-8-13;1-14-6-8(11(15)16)10(13-14)7-4-2-3-5-9(7)12;1-15-11(14)10(13)9(12)7-8-5-3-2-4-6-8;/h3-11,13,18,20,27H,12H2,1-2H3,(H,24,28);3-11,13,18H,12H2,1-2H3,(H,24,28);2-10,12,17H,11H2,1H3,(H,23,27)(H,28,29);2-6H,1H3,(H,15,16);2-6,9-10,13H,7,12H2,1H3;1H.

What are the key properties of 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(2-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride?

3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(2-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride has a molecular weight of 1682.15 g/mol, XLogP of 9.07, 27 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(2-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride is sourced from PubChem (CID 162175467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).