1-(2-ethylphenyl)-4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid

C26H32N4O6S — CID 91633379

About 1-(2-ethylphenyl)-4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid

1-(2-ethylphenyl)-4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid (PubChem CID 91633379) has the molecular formula C26H32N4O6S and a molecular weight of 528.63 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2-ethylphenyl)-4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid
• PubChem CID: 91633379
• Molecular Formula: C26H32N4O6S
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.20
• IUPAC Name: 1-(2-ethylphenyl)-4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid
• SMILES: CCc1ccccc1-n1nc(C(=O)O)c(C)c1Oc1ccc(NC(=O)C(C)C)cc1S(=O)(=O)NC(C)C
• InChI: InChI=1S/C26H32N4O6S/c1-7-18-10-8-9-11-20(18)30-25(17(6)23(28-30)26(32)33)36-21-13-12-19(27-24(31)15(2)3)14-22(21)37(34,35)29-16(4)5/h8-16,29H,7H2,1-6H3,(H,27,31)(H,32,33)
• InChIKey: VPFFPXWHOJECSG-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 139.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid?

The IUPAC name of 1-(2-ethylphenyl)-4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid (CID 91633379) is 1-(2-ethylphenyl)-4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid.

What is the SMILES notation for 1-(2-ethylphenyl)-4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid?

The canonical SMILES for 1-(2-ethylphenyl)-4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid is CCc1ccccc1-n1nc(C(=O)O)c(C)c1Oc1ccc(NC(=O)C(C)C)cc1S(=O)(=O)NC(C)C.

What is the InChIKey of 1-(2-ethylphenyl)-4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid?

The InChIKey is VPFFPXWHOJECSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O6S/c1-7-18-10-8-9-11-20(18)30-25(17(6)23(28-30)26(32)33)36-21-13-12-19(27-24(31)15(2)3)14-22(21)37(34,35)29-16(4)5/h8-16,29H,7H2,1-6H3,(H,27,31)(H,32,33).

What are the key properties of 1-(2-ethylphenyl)-4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid?

1-(2-ethylphenyl)-4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid has a molecular weight of 528.63 g/mol, XLogP of 4.51, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-ethylphenyl)-4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid is sourced from PubChem (CID 91633379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).