5-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-2-hydroxybenzoic acid

C24H15ClF3N3O4 — CID 59631884

About 5-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-2-hydroxybenzoic acid

5-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-2-hydroxybenzoic acid (PubChem CID 59631884) has the molecular formula C24H15ClF3N3O4 and a molecular weight of 501.85 g/mol. Its IUPAC name is 5-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 59631884
• Molecular Formula: C24H15ClF3N3O4
• Molecular Weight: 501.85 g/mol
• Exact Mass: 501.07
• IUPAC Name: 5-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-2-hydroxybenzoic acid
• SMILES: O=C(Nc1ccc(O)c(C(=O)O)c1)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
• InChI: InChI=1S/C24H15ClF3N3O4/c25-17-3-1-2-4-18(17)31-19(12-21(30-31)24(26,27)28)13-5-7-14(8-6-13)22(33)29-15-9-10-20(32)16(11-15)23(34)35/h1-12,32H,(H,29,33)(H,34,35)
• InChIKey: GAIPKGVBEQBMAM-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 104.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.85
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 5-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-2-hydroxybenzoic acid (CID 59631884) is 5-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-2-hydroxybenzoic acid.

What is the SMILES notation for 5-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-2-hydroxybenzoic acid?

The canonical SMILES for 5-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-2-hydroxybenzoic acid is O=C(Nc1ccc(O)c(C(=O)O)c1)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1.

What is the InChIKey of 5-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-2-hydroxybenzoic acid?

The InChIKey is GAIPKGVBEQBMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF3N3O4/c25-17-3-1-2-4-18(17)31-19(12-21(30-31)24(26,27)28)13-5-7-14(8-6-13)22(33)29-15-9-10-20(32)16(11-15)23(34)35/h1-12,32H,(H,29,33)(H,34,35).

What are the key properties of 5-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-2-hydroxybenzoic acid?

5-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-2-hydroxybenzoic acid has a molecular weight of 501.85 g/mol, XLogP of 5.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 59631884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).