3-[3-(4-methoxyphenyl)pyrazol-1-yl]benzoic acid;methyl 3-[3-(4-methoxyphenyl)pyrazol-1-yl]benzoate;methyl 3-[3-(4-methylphenyl)pyrazol-1-yl]benzoate;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid;methyl 3-[3-(4-piperidin-1-ylphenyl)pyrazol-1-yl]benzoate;3-(3-phenylpyrazol-1-yl)benzoic acid

C108H95N13O14 — CID 158168642

About 3-[3-(4-methoxyphenyl)pyrazol-1-yl]benzoic acid;methyl 3-[3-(4-methoxyphenyl)pyrazol-1-yl]benzoate;methyl 3-[3-(4-methylphenyl)pyrazol-1-yl]benzoate;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid;methyl 3-[3-(4-piperidin-1-ylphenyl)pyrazol-1-yl]benzoate;3-(3-phenylpyrazol-1-yl)benzoic acid

3-[3-(4-methoxyphenyl)pyrazol-1-yl]benzoic acid;methyl 3-[3-(4-methoxyphenyl)pyrazol-1-yl]benzoate;methyl 3-[3-(4-methylphenyl)pyrazol-1-yl]benzoate;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid;methyl 3-[3-(4-piperidin-1-ylphenyl)pyrazol-1-yl]benzoate;3-(3-phenylpyrazol-1-yl)benzoic acid (PubChem CID 158168642) has the molecular formula C108H95N13O14 and a molecular weight of 1799.02 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)pyrazol-1-yl]benzoic acid;methyl 3-[3-(4-methoxyphenyl)pyrazol-1-yl]benzoate;methyl 3-[3-(4-methylphenyl)pyrazol-1-yl]benzoate;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid;methyl 3-[3-(4-piperidin-1-ylphenyl)pyrazol-1-yl]benzoate;3-(3-phenylpyrazol-1-yl)benzoic acid.

Molecular Properties

• Compound Name: 3-[3-(4-methoxyphenyl)pyrazol-1-yl]benzoic acid;methyl 3-[3-(4-methoxyphenyl)pyrazol-1-yl]benzoate;methyl 3-[3-(4-methylphenyl)pyrazol-1-yl]benzoate;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid;methyl 3-[3-(4-piperidin-1-ylphenyl)pyrazol-1-yl]benzoate;3-(3-phenylpyrazol-1-yl)benzoic acid
• PubChem CID: 158168642
• Molecular Formula: C108H95N13O14
• Molecular Weight: 1799.02 g/mol
• Exact Mass: 1797.71
• IUPAC Name: 3-[3-(4-methoxyphenyl)pyrazol-1-yl]benzoic acid;methyl 3-[3-(4-methoxyphenyl)pyrazol-1-yl]benzoate;methyl 3-[3-(4-methylphenyl)pyrazol-1-yl]benzoate;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid;methyl 3-[3-(4-piperidin-1-ylphenyl)pyrazol-1-yl]benzoate;3-(3-phenylpyrazol-1-yl)benzoic acid
• SMILES: COC(=O)c1cccc(-n2ccc(-c3ccc(C)cc3)n2)c1.COC(=O)c1cccc(-n2ccc(-c3ccc(N4CCCCC4)cc3)n2)c1.COC(=O)c1cccc(-n2ccc(-c3ccc(OC)cc3)n2)c1.COc1ccc(-c2ccn(-c3cccc(C(=O)O)c3)n2)cc1.Cc1ccc(-c2ccn(-c3cccc(C(=O)O)c3)n2)cc1.O=C(O)c1cccc(-n2ccc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C22H23N3O2.C18H16N2O3.C18H16N2O2.C17H14N2O3.C17H14N2O2.C16H12N2O2/c1-27-22(26)18-6-5-7-20(16-18)25-15-12-21(23-25)17-8-10-19(11-9-17)24-13-3-2-4-14-24;1-22-16-8-6-13(7-9-16)17-10-11-20(19-17)15-5-3-4-14(12-15)18(21)23-2;1-13-6-8-14(9-7-13)17-10-11-20(19-17)16-5-3-4-15(12-16)18(21)22-2;1-22-15-7-5-12(6-8-15)16-9-10-19(18-16)14-4-2-3-13(11-14)17(20)21;1-12-5-7-13(8-6-12)16-9-10-19(18-16)15-4-2-3-14(11-15)17(20)21;19-16(20)13-7-4-8-14(11-13)18-10-9-15(17-18)12-5-2-1-3-6-12/h5-12,15-16H,2-4,13-14H2,1H3;3-12H,1-2H3;3-12H,1-2H3;2-11H,1H3,(H,20,21);2-11H,1H3,(H,20,21);1-11H,(H,19,20)
• InChIKey: FXDXGLZBGBVRJA-UHFFFAOYSA-N
• XLogP: 21.31
• TPSA: 319.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1799.02
LogP ≤ 5	21.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)pyrazol-1-yl]benzoic acid;methyl 3-[3-(4-methoxyphenyl)pyrazol-1-yl]benzoate;methyl 3-[3-(4-methylphenyl)pyrazol-1-yl]benzoate;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid;methyl 3-[3-(4-piperidin-1-ylphenyl)pyrazol-1-yl]benzoate;3-(3-phenylpyrazol-1-yl)benzoic acid?

The IUPAC name of 3-[3-(4-methoxyphenyl)pyrazol-1-yl]benzoic acid;methyl 3-[3-(4-methoxyphenyl)pyrazol-1-yl]benzoate;methyl 3-[3-(4-methylphenyl)pyrazol-1-yl]benzoate;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid;methyl 3-[3-(4-piperidin-1-ylphenyl)pyrazol-1-yl]benzoate;3-(3-phenylpyrazol-1-yl)benzoic acid (CID 158168642) is 3-[3-(4-methoxyphenyl)pyrazol-1-yl]benzoic acid;methyl 3-[3-(4-methoxyphenyl)pyrazol-1-yl]benzoate;methyl 3-[3-(4-methylphenyl)pyrazol-1-yl]benzoate;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid;methyl 3-[3-(4-piperidin-1-ylphenyl)pyrazol-1-yl]benzoate;3-(3-phenylpyrazol-1-yl)benzoic acid.

What is the SMILES notation for 3-[3-(4-methoxyphenyl)pyrazol-1-yl]benzoic acid;methyl 3-[3-(4-methoxyphenyl)pyrazol-1-yl]benzoate;methyl 3-[3-(4-methylphenyl)pyrazol-1-yl]benzoate;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid;methyl 3-[3-(4-piperidin-1-ylphenyl)pyrazol-1-yl]benzoate;3-(3-phenylpyrazol-1-yl)benzoic acid?

The canonical SMILES for 3-[3-(4-methoxyphenyl)pyrazol-1-yl]benzoic acid;methyl 3-[3-(4-methoxyphenyl)pyrazol-1-yl]benzoate;methyl 3-[3-(4-methylphenyl)pyrazol-1-yl]benzoate;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid;methyl 3-[3-(4-piperidin-1-ylphenyl)pyrazol-1-yl]benzoate;3-(3-phenylpyrazol-1-yl)benzoic acid is COC(=O)c1cccc(-n2ccc(-c3ccc(C)cc3)n2)c1.COC(=O)c1cccc(-n2ccc(-c3ccc(N4CCCCC4)cc3)n2)c1.COC(=O)c1cccc(-n2ccc(-c3ccc(OC)cc3)n2)c1.COc1ccc(-c2ccn(-c3cccc(C(=O)O)c3)n2)cc1.Cc1ccc(-c2ccn(-c3cccc(C(=O)O)c3)n2)cc1.O=C(O)c1cccc(-n2ccc(-c3ccccc3)n2)c1.

What is the InChIKey of 3-[3-(4-methoxyphenyl)pyrazol-1-yl]benzoic acid;methyl 3-[3-(4-methoxyphenyl)pyrazol-1-yl]benzoate;methyl 3-[3-(4-methylphenyl)pyrazol-1-yl]benzoate;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid;methyl 3-[3-(4-piperidin-1-ylphenyl)pyrazol-1-yl]benzoate;3-(3-phenylpyrazol-1-yl)benzoic acid?

The InChIKey is FXDXGLZBGBVRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2.C18H16N2O3.C18H16N2O2.C17H14N2O3.C17H14N2O2.C16H12N2O2/c1-27-22(26)18-6-5-7-20(16-18)25-15-12-21(23-25)17-8-10-19(11-9-17)24-13-3-2-4-14-24;1-22-16-8-6-13(7-9-16)17-10-11-20(19-17)15-5-3-4-14(12-15)18(21)23-2;1-13-6-8-14(9-7-13)17-10-11-20(19-17)16-5-3-4-15(12-16)18(21)22-2;1-22-15-7-5-12(6-8-15)16-9-10-19(18-16)14-4-2-3-13(11-14)17(20)21;1-12-5-7-13(8-6-12)16-9-10-19(18-16)15-4-2-3-14(11-15)17(20)21;19-16(20)13-7-4-8-14(11-13)18-10-9-15(17-18)12-5-2-1-3-6-12/h5-12,15-16H,2-4,13-14H2,1H3;3-12H,1-2H3;3-12H,1-2H3;2-11H,1H3,(H,20,21);2-11H,1H3,(H,20,21);1-11H,(H,19,20).

What are the key properties of 3-[3-(4-methoxyphenyl)pyrazol-1-yl]benzoic acid;methyl 3-[3-(4-methoxyphenyl)pyrazol-1-yl]benzoate;methyl 3-[3-(4-methylphenyl)pyrazol-1-yl]benzoate;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid;methyl 3-[3-(4-piperidin-1-ylphenyl)pyrazol-1-yl]benzoate;3-(3-phenylpyrazol-1-yl)benzoic acid?

3-[3-(4-methoxyphenyl)pyrazol-1-yl]benzoic acid;methyl 3-[3-(4-methoxyphenyl)pyrazol-1-yl]benzoate;methyl 3-[3-(4-methylphenyl)pyrazol-1-yl]benzoate;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid;methyl 3-[3-(4-piperidin-1-ylphenyl)pyrazol-1-yl]benzoate;3-(3-phenylpyrazol-1-yl)benzoic acid has a molecular weight of 1799.02 g/mol, XLogP of 21.31, 21 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-methoxyphenyl)pyrazol-1-yl]benzoic acid;methyl 3-[3-(4-methoxyphenyl)pyrazol-1-yl]benzoate;methyl 3-[3-(4-methylphenyl)pyrazol-1-yl]benzoate;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid;methyl 3-[3-(4-piperidin-1-ylphenyl)pyrazol-1-yl]benzoate;3-(3-phenylpyrazol-1-yl)benzoic acid is sourced from PubChem (CID 158168642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).