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

C25H24N4O5S — CID 59649874

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

2-[[4-(4-acetyl-5-methoxy-1,3-thiazol-2-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid (PubChem CID 59649874) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is 2-[[4-(4-acetyl-5-methoxy-1,3-thiazol-2-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-[[4-(4-acetyl-5-methoxy-1,3-thiazol-2-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
• PubChem CID: 59649874
• Molecular Formula: C25H24N4O5S
• Molecular Weight: 492.56 g/mol
• Exact Mass: 492.15
• IUPAC Name: 2-[[4-(4-acetyl-5-methoxy-1,3-thiazol-2-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
• SMILES: COc1ccc(Nc2c(-c3nc(C(C)=O)c(OC)s3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
• InChI: InChI=1S/C25H24N4O5S/c1-13-8-6-7-9-19(13)29-22(26-18-11-10-16(33-4)12-17(18)24(31)32)20(14(2)28-29)23-27-21(15(3)30)25(34-5)35-23/h6-12,26H,1-5H3,(H,31,32)
• InChIKey: KFMGVJULPXNKSS-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 115.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.56
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(4-acetyl-5-methoxy-1,3-thiazol-2-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?

The IUPAC name of 2-[[4-(4-acetyl-5-methoxy-1,3-thiazol-2-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid (CID 59649874) is 2-[[4-(4-acetyl-5-methoxy-1,3-thiazol-2-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid.

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

The canonical SMILES for 2-[[4-(4-acetyl-5-methoxy-1,3-thiazol-2-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid is COc1ccc(Nc2c(-c3nc(C(C)=O)c(OC)s3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1.

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

The InChIKey is KFMGVJULPXNKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-13-8-6-7-9-19(13)29-22(26-18-11-10-16(33-4)12-17(18)24(31)32)20(14(2)28-29)23-27-21(15(3)30)25(34-5)35-23/h6-12,26H,1-5H3,(H,31,32).

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

2-[[4-(4-acetyl-5-methoxy-1,3-thiazol-2-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid has a molecular weight of 492.56 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-acetyl-5-methoxy-1,3-thiazol-2-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid is sourced from PubChem (CID 59649874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).