5-methoxy-2-[[1-(2-methylphenyl)-4-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid

C24H19F3N4O3 — CID 10367345

About 5-methoxy-2-[[1-(2-methylphenyl)-4-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid

5-methoxy-2-[[1-(2-methylphenyl)-4-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid (PubChem CID 10367345) has the molecular formula C24H19F3N4O3 and a molecular weight of 468.44 g/mol. Its IUPAC name is 5-methoxy-2-[[1-(2-methylphenyl)-4-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 5-methoxy-2-[[1-(2-methylphenyl)-4-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid
• PubChem CID: 10367345
• Molecular Formula: C24H19F3N4O3
• Molecular Weight: 468.44 g/mol
• Exact Mass: 468.14
• IUPAC Name: 5-methoxy-2-[[1-(2-methylphenyl)-4-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid
• SMILES: COc1ccc(Nc2c(-c3ccncc3)c(C(F)(F)F)nn2-c2ccccc2C)c(C(=O)O)c1
• InChI: InChI=1S/C24H19F3N4O3/c1-14-5-3-4-6-19(14)31-22(29-18-8-7-16(34-2)13-17(18)23(32)33)20(15-9-11-28-12-10-15)21(30-31)24(25,26)27/h3-13,29H,1-2H3,(H,32,33)
• InChIKey: OCZOTOZJCRJWAU-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.44
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-4-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid?

The IUPAC name of 5-methoxy-2-[[1-(2-methylphenyl)-4-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid (CID 10367345) is 5-methoxy-2-[[1-(2-methylphenyl)-4-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid.

What is the SMILES notation for 5-methoxy-2-[[1-(2-methylphenyl)-4-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid?

The canonical SMILES for 5-methoxy-2-[[1-(2-methylphenyl)-4-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid is COc1ccc(Nc2c(-c3ccncc3)c(C(F)(F)F)nn2-c2ccccc2C)c(C(=O)O)c1.

What is the InChIKey of 5-methoxy-2-[[1-(2-methylphenyl)-4-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid?

The InChIKey is OCZOTOZJCRJWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O3/c1-14-5-3-4-6-19(14)31-22(29-18-8-7-16(34-2)13-17(18)23(32)33)20(15-9-11-28-12-10-15)21(30-31)24(25,26)27/h3-13,29H,1-2H3,(H,32,33).

What are the key properties of 5-methoxy-2-[[1-(2-methylphenyl)-4-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid?

5-methoxy-2-[[1-(2-methylphenyl)-4-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid has a molecular weight of 468.44 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-2-[[1-(2-methylphenyl)-4-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid is sourced from PubChem (CID 10367345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).