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

C24H24N4O3S — CID 11554168

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

2-[[3-ethyl-1-(2-methylphenyl)-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methoxybenzoic acid (PubChem CID 11554168) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-[[3-ethyl-1-(2-methylphenyl)-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-[[3-ethyl-1-(2-methylphenyl)-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
• PubChem CID: 11554168
• Molecular Formula: C24H24N4O3S
• Molecular Weight: 448.55 g/mol
• Exact Mass: 448.16
• IUPAC Name: 2-[[3-ethyl-1-(2-methylphenyl)-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
• SMILES: CCc1nn(-c2ccccc2C)c(Nc2ccc(OC)cc2C(=O)O)c1-c1nc(C)cs1
• InChI: InChI=1S/C24H24N4O3S/c1-5-18-21(23-25-15(3)13-32-23)22(28(27-18)20-9-7-6-8-14(20)2)26-19-11-10-16(31-4)12-17(19)24(29)30/h6-13,26H,5H2,1-4H3,(H,29,30)
• InChIKey: WWWSQZRCZZHQER-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.55
LogP ≤ 5	5.63
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-[[3-ethyl-1-(2-methylphenyl)-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?

The IUPAC name of 2-[[3-ethyl-1-(2-methylphenyl)-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methoxybenzoic acid (CID 11554168) is 2-[[3-ethyl-1-(2-methylphenyl)-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methoxybenzoic acid.

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

The canonical SMILES for 2-[[3-ethyl-1-(2-methylphenyl)-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methoxybenzoic acid is CCc1nn(-c2ccccc2C)c(Nc2ccc(OC)cc2C(=O)O)c1-c1nc(C)cs1.

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

The InChIKey is WWWSQZRCZZHQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-5-18-21(23-25-15(3)13-32-23)22(28(27-18)20-9-7-6-8-14(20)2)26-19-11-10-16(31-4)12-17(19)24(29)30/h6-13,26H,5H2,1-4H3,(H,29,30).

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

2-[[3-ethyl-1-(2-methylphenyl)-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methoxybenzoic acid has a molecular weight of 448.55 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-ethyl-1-(2-methylphenyl)-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methoxybenzoic acid is sourced from PubChem (CID 11554168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).