5-[4-(cyclopentanecarbonylamino)-2-(2-methoxyethylsulfamoyl)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid

C28H34N4O7S — CID 83274519

About 5-[4-(cyclopentanecarbonylamino)-2-(2-methoxyethylsulfamoyl)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid

5-[4-(cyclopentanecarbonylamino)-2-(2-methoxyethylsulfamoyl)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid (PubChem CID 83274519) has the molecular formula C28H34N4O7S and a molecular weight of 570.67 g/mol. Its IUPAC name is 5-[4-(cyclopentanecarbonylamino)-2-(2-methoxyethylsulfamoyl)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-(cyclopentanecarbonylamino)-2-(2-methoxyethylsulfamoyl)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid
• PubChem CID: 83274519
• Molecular Formula: C28H34N4O7S
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.21
• IUPAC Name: 5-[4-(cyclopentanecarbonylamino)-2-(2-methoxyethylsulfamoyl)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid
• SMILES: COCCNS(=O)(=O)c1cc(NC(=O)C2CCCC2)ccc1Oc1c(C)c(C(=O)O)nn1-c1cccc(C)c1C
• InChI: InChI=1S/C28H34N4O7S/c1-17-8-7-11-22(18(17)2)32-27(19(3)25(31-32)28(34)35)39-23-13-12-21(30-26(33)20-9-5-6-10-20)16-24(23)40(36,37)29-14-15-38-4/h7-8,11-13,16,20,29H,5-6,9-10,14-15H2,1-4H3,(H,30,33)(H,34,35)
• InChIKey: CZDUPZKASGWSBI-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 148.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(cyclopentanecarbonylamino)-2-(2-methoxyethylsulfamoyl)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid?

The IUPAC name of 5-[4-(cyclopentanecarbonylamino)-2-(2-methoxyethylsulfamoyl)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid (CID 83274519) is 5-[4-(cyclopentanecarbonylamino)-2-(2-methoxyethylsulfamoyl)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid.

What is the SMILES notation for 5-[4-(cyclopentanecarbonylamino)-2-(2-methoxyethylsulfamoyl)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid?

The canonical SMILES for 5-[4-(cyclopentanecarbonylamino)-2-(2-methoxyethylsulfamoyl)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid is COCCNS(=O)(=O)c1cc(NC(=O)C2CCCC2)ccc1Oc1c(C)c(C(=O)O)nn1-c1cccc(C)c1C.

What is the InChIKey of 5-[4-(cyclopentanecarbonylamino)-2-(2-methoxyethylsulfamoyl)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid?

The InChIKey is CZDUPZKASGWSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O7S/c1-17-8-7-11-22(18(17)2)32-27(19(3)25(31-32)28(34)35)39-23-13-12-21(30-26(33)20-9-5-6-10-20)16-24(23)40(36,37)29-14-15-38-4/h7-8,11-13,16,20,29H,5-6,9-10,14-15H2,1-4H3,(H,30,33)(H,34,35).

What are the key properties of 5-[4-(cyclopentanecarbonylamino)-2-(2-methoxyethylsulfamoyl)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid?

5-[4-(cyclopentanecarbonylamino)-2-(2-methoxyethylsulfamoyl)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid has a molecular weight of 570.67 g/mol, XLogP of 4.34, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(cyclopentanecarbonylamino)-2-(2-methoxyethylsulfamoyl)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 83274519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).