2-[[4-(5-acetylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid

C25H23N3O4S — CID 59649844

About 2-[[4-(5-acetylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid

2-[[4-(5-acetylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid (PubChem CID 59649844) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[[4-(5-acetylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-[[4-(5-acetylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
• PubChem CID: 59649844
• Molecular Formula: C25H23N3O4S
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.14
• IUPAC Name: 2-[[4-(5-acetylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
• SMILES: COc1ccc(Nc2c(-c3csc(C(C)=O)c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
• InChI: InChI=1S/C25H23N3O4S/c1-14-7-5-6-8-21(14)28-24(26-20-10-9-18(32-4)12-19(20)25(30)31)23(15(2)27-28)17-11-22(16(3)29)33-13-17/h5-13,26H,1-4H3,(H,30,31)
• InChIKey: ZQEFUDOQQCJFPY-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-acetylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?

The IUPAC name of 2-[[4-(5-acetylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid (CID 59649844) is 2-[[4-(5-acetylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid.

What is the SMILES notation for 2-[[4-(5-acetylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?

The canonical SMILES for 2-[[4-(5-acetylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid is COc1ccc(Nc2c(-c3csc(C(C)=O)c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1.

What is the InChIKey of 2-[[4-(5-acetylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?

The InChIKey is ZQEFUDOQQCJFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-14-7-5-6-8-21(14)28-24(26-20-10-9-18(32-4)12-19(20)25(30)31)23(15(2)27-28)17-11-22(16(3)29)33-13-17/h5-13,26H,1-4H3,(H,30,31).

What are the key properties of 2-[[4-(5-acetylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?

2-[[4-(5-acetylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid has a molecular weight of 461.54 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(5-acetylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid is sourced from PubChem (CID 59649844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).