4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoic acid;1-[4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorophenyl]pentan-1-one;2-fluoro-4-nitrobenzoic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate;methyl 2-fluoro-4-nitrobenzoate;phenyl 3-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]propanoate

C110H99Cl4F6N11O20 — CID 159123245

About 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoic acid;1-[4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorophenyl]pentan-1-one;2-fluoro-4-nitrobenzoic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate;methyl 2-fluoro-4-nitrobenzoate;phenyl 3-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]propanoate

4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoic acid;1-[4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorophenyl]pentan-1-one;2-fluoro-4-nitrobenzoic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate;methyl 2-fluoro-4-nitrobenzoate;phenyl 3-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]propanoate (PubChem CID 159123245) has the molecular formula C110H99Cl4F6N11O20 and a molecular weight of 2150.86 g/mol. Its IUPAC name is 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoic acid;1-[4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorophenyl]pentan-1-one;2-fluoro-4-nitrobenzoic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate;methyl 2-fluoro-4-nitrobenzoate;phenyl 3-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]propanoate.

Molecular Properties

• Compound Name: 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoic acid;1-[4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorophenyl]pentan-1-one;2-fluoro-4-nitrobenzoic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate;methyl 2-fluoro-4-nitrobenzoate;phenyl 3-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]propanoate
• PubChem CID: 159123245
• Molecular Formula: C110H99Cl4F6N11O20
• Molecular Weight: 2150.86 g/mol
• Exact Mass: 2147.57
• IUPAC Name: 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoic acid;1-[4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorophenyl]pentan-1-one;2-fluoro-4-nitrobenzoic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate;methyl 2-fluoro-4-nitrobenzoate;phenyl 3-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]propanoate
• SMILES: CCCCC(=O)c1ccc(CC(=O)CCc2cc(C)nn2-c2cccc(Cl)c2)cc1F.COC(=O)c1ccc(CC(=O)CCc2cc(C)nn2-c2cccc(Cl)c2)cc1F.COC(=O)c1ccc(N)cc1F.COC(=O)c1ccc([N+](=O)[O-])cc1F.Cc1cc(CCC(=O)Cc2ccc(C(=O)O)c(F)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CCC(=O)Oc2ccccc2)n(-c2cccc(Cl)c2)n1.O=C(O)c1ccc([N+](=O)[O-])cc1F
• InChI: InChI=1S/C25H26ClFN2O2.C22H20ClFN2O3.C21H18ClFN2O3.C19H17ClN2O2.C8H6FNO4.C8H8FNO2.C7H4FNO4/c1-3-4-8-25(31)23-12-9-18(15-24(23)27)14-22(30)11-10-21-13-17(2)28-29(21)20-7-5-6-19(26)16-20;1-14-10-18(26(25-14)17-5-3-4-16(23)13-17)7-8-19(27)11-15-6-9-20(21(24)12-15)22(28)29-2;1-13-9-17(25(24-13)16-4-2-3-15(22)12-16)6-7-18(26)10-14-5-8-19(21(27)28)20(23)11-14;1-14-12-17(22(21-14)16-7-5-6-15(20)13-16)10-11-19(23)24-18-8-3-2-4-9-18;1-14-8(11)6-3-2-5(10(12)13)4-7(6)9;1-12-8(11)6-3-2-5(10)4-7(6)9;8-6-3-4(9(12)13)1-2-5(6)7(10)11/h5-7,9,12-13,15-16H,3-4,8,10-11,14H2,1-2H3;3-6,9-10,12-13H,7-8,11H2,1-2H3;2-5,8-9,11-12H,6-7,10H2,1H3,(H,27,28);2-9,12-13H,10-11H2,1H3;2-4H,1H3;2-4H,10H2,1H3;1-3H,(H,10,11)
• InChIKey: KFYPYVQJVMOFDR-UHFFFAOYSA-N
• XLogP: 23.53
• TPSA: 431.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 34
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2150.86
LogP ≤ 5	23.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoic acid;1-[4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorophenyl]pentan-1-one;2-fluoro-4-nitrobenzoic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate;methyl 2-fluoro-4-nitrobenzoate;phenyl 3-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]propanoate?

The IUPAC name of 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoic acid;1-[4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorophenyl]pentan-1-one;2-fluoro-4-nitrobenzoic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate;methyl 2-fluoro-4-nitrobenzoate;phenyl 3-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]propanoate (CID 159123245) is 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoic acid;1-[4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorophenyl]pentan-1-one;2-fluoro-4-nitrobenzoic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate;methyl 2-fluoro-4-nitrobenzoate;phenyl 3-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]propanoate.

What is the SMILES notation for 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoic acid;1-[4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorophenyl]pentan-1-one;2-fluoro-4-nitrobenzoic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate;methyl 2-fluoro-4-nitrobenzoate;phenyl 3-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]propanoate?

The canonical SMILES for 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoic acid;1-[4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorophenyl]pentan-1-one;2-fluoro-4-nitrobenzoic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate;methyl 2-fluoro-4-nitrobenzoate;phenyl 3-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]propanoate is CCCCC(=O)c1ccc(CC(=O)CCc2cc(C)nn2-c2cccc(Cl)c2)cc1F.COC(=O)c1ccc(CC(=O)CCc2cc(C)nn2-c2cccc(Cl)c2)cc1F.COC(=O)c1ccc(N)cc1F.COC(=O)c1ccc([N+](=O)[O-])cc1F.Cc1cc(CCC(=O)Cc2ccc(C(=O)O)c(F)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CCC(=O)Oc2ccccc2)n(-c2cccc(Cl)c2)n1.O=C(O)c1ccc([N+](=O)[O-])cc1F.

What is the InChIKey of 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoic acid;1-[4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorophenyl]pentan-1-one;2-fluoro-4-nitrobenzoic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate;methyl 2-fluoro-4-nitrobenzoate;phenyl 3-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]propanoate?

The InChIKey is KFYPYVQJVMOFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2O2.C22H20ClFN2O3.C21H18ClFN2O3.C19H17ClN2O2.C8H6FNO4.C8H8FNO2.C7H4FNO4/c1-3-4-8-25(31)23-12-9-18(15-24(23)27)14-22(30)11-10-21-13-17(2)28-29(21)20-7-5-6-19(26)16-20;1-14-10-18(26(25-14)17-5-3-4-16(23)13-17)7-8-19(27)11-15-6-9-20(21(24)12-15)22(28)29-2;1-13-9-17(25(24-13)16-4-2-3-15(22)12-16)6-7-18(26)10-14-5-8-19(21(27)28)20(23)11-14;1-14-12-17(22(21-14)16-7-5-6-15(20)13-16)10-11-19(23)24-18-8-3-2-4-9-18;1-14-8(11)6-3-2-5(10(12)13)4-7(6)9;1-12-8(11)6-3-2-5(10)4-7(6)9;8-6-3-4(9(12)13)1-2-5(6)7(10)11/h5-7,9,12-13,15-16H,3-4,8,10-11,14H2,1-2H3;3-6,9-10,12-13H,7-8,11H2,1-2H3;2-5,8-9,11-12H,6-7,10H2,1H3,(H,27,28);2-9,12-13H,10-11H2,1H3;2-4H,1H3;2-4H,10H2,1H3;1-3H,(H,10,11).

What are the key properties of 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoic acid;1-[4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorophenyl]pentan-1-one;2-fluoro-4-nitrobenzoic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate;methyl 2-fluoro-4-nitrobenzoate;phenyl 3-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]propanoate?

4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoic acid;1-[4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorophenyl]pentan-1-one;2-fluoro-4-nitrobenzoic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate;methyl 2-fluoro-4-nitrobenzoate;phenyl 3-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]propanoate has a molecular weight of 2150.86 g/mol, XLogP of 23.53, 34 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoic acid;1-[4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorophenyl]pentan-1-one;2-fluoro-4-nitrobenzoic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate;methyl 2-fluoro-4-nitrobenzoate;phenyl 3-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]propanoate is sourced from PubChem (CID 159123245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).