5-methoxy-2-[[1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl]amino]benzoic acid

C25H23N3O3 — CID 69276897

About 5-methoxy-2-[[1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl]amino]benzoic acid

5-methoxy-2-[[1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl]amino]benzoic acid (PubChem CID 69276897) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 5-methoxy-2-[[1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 5-methoxy-2-[[1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl]amino]benzoic acid
• PubChem CID: 69276897
• Molecular Formula: C25H23N3O3
• Molecular Weight: 413.48 g/mol
• Exact Mass: 413.17
• IUPAC Name: 5-methoxy-2-[[1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl]amino]benzoic acid
• SMILES: COc1ccc(Nc2cc(-c3cccc(C)c3)nn2-c2ccccc2C)c(C(=O)O)c1
• InChI: InChI=1S/C25H23N3O3/c1-16-7-6-9-18(13-16)22-15-24(28(27-22)23-10-5-4-8-17(23)2)26-21-12-11-19(31-3)14-20(21)25(29)30/h4-15,26H,1-3H3,(H,29,30)
• InChIKey: SJLLAJCSYWKURO-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 76.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.48
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_acid_G(1)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[[1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl]amino]benzoic acid?

The IUPAC name of 5-methoxy-2-[[1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl]amino]benzoic acid (CID 69276897) is 5-methoxy-2-[[1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl]amino]benzoic acid.

What is the SMILES notation for 5-methoxy-2-[[1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl]amino]benzoic acid?

The canonical SMILES for 5-methoxy-2-[[1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl]amino]benzoic acid is COc1ccc(Nc2cc(-c3cccc(C)c3)nn2-c2ccccc2C)c(C(=O)O)c1.

What is the InChIKey of 5-methoxy-2-[[1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl]amino]benzoic acid?

The InChIKey is SJLLAJCSYWKURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-16-7-6-9-18(13-16)22-15-24(28(27-22)23-10-5-4-8-17(23)2)26-21-12-11-19(31-3)14-20(21)25(29)30/h4-15,26H,1-3H3,(H,29,30).

What are the key properties of 5-methoxy-2-[[1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl]amino]benzoic acid?

5-methoxy-2-[[1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl]amino]benzoic acid has a molecular weight of 413.48 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-2-[[1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl]amino]benzoic acid is sourced from PubChem (CID 69276897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).