2-[(1-cyclohexyl-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]-5-methoxybenzoic acid

C26H27N5O3 — CID 52941478

About 2-[(1-cyclohexyl-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]-5-methoxybenzoic acid

2-[(1-cyclohexyl-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]-5-methoxybenzoic acid (PubChem CID 52941478) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[(1-cyclohexyl-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]-5-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-[(1-cyclohexyl-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]-5-methoxybenzoic acid
• PubChem CID: 52941478
• Molecular Formula: C26H27N5O3
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.21
• IUPAC Name: 2-[(1-cyclohexyl-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]-5-methoxybenzoic acid
• SMILES: COc1ccc(Nc2c(-c3ccc4nccnc4c3)c(C)nn2C2CCCCC2)c(C(=O)O)c1
• InChI: InChI=1S/C26H27N5O3/c1-16-24(17-8-10-22-23(14-17)28-13-12-27-22)25(31(30-16)18-6-4-3-5-7-18)29-21-11-9-19(34-2)15-20(21)26(32)33/h8-15,18,29H,3-7H2,1-2H3,(H,32,33)
• InChIKey: WHKXUARDLLUFHJ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	5.76
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-[(1-cyclohexyl-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]-5-methoxybenzoic acid?

The IUPAC name of 2-[(1-cyclohexyl-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]-5-methoxybenzoic acid (CID 52941478) is 2-[(1-cyclohexyl-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]-5-methoxybenzoic acid.

What is the SMILES notation for 2-[(1-cyclohexyl-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]-5-methoxybenzoic acid?

The canonical SMILES for 2-[(1-cyclohexyl-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]-5-methoxybenzoic acid is COc1ccc(Nc2c(-c3ccc4nccnc4c3)c(C)nn2C2CCCCC2)c(C(=O)O)c1.

What is the InChIKey of 2-[(1-cyclohexyl-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]-5-methoxybenzoic acid?

The InChIKey is WHKXUARDLLUFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-16-24(17-8-10-22-23(14-17)28-13-12-27-22)25(31(30-16)18-6-4-3-5-7-18)29-21-11-9-19(34-2)15-20(21)26(32)33/h8-15,18,29H,3-7H2,1-2H3,(H,32,33).

What are the key properties of 2-[(1-cyclohexyl-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]-5-methoxybenzoic acid?

2-[(1-cyclohexyl-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]-5-methoxybenzoic acid has a molecular weight of 457.53 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-cyclohexyl-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]-5-methoxybenzoic acid is sourced from PubChem (CID 52941478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).