1-(4-chlorophenyl)-4-methyl-N-(2-methylpropyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide

C24H28ClN5O6S — CID 83276526

About 1-(4-chlorophenyl)-4-methyl-N-(2-methylpropyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide

1-(4-chlorophenyl)-4-methyl-N-(2-methylpropyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide (PubChem CID 83276526) has the molecular formula C24H28ClN5O6S and a molecular weight of 550.04 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-methyl-N-(2-methylpropyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-4-methyl-N-(2-methylpropyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide
• PubChem CID: 83276526
• Molecular Formula: C24H28ClN5O6S
• Molecular Weight: 550.04 g/mol
• Exact Mass: 549.14
• IUPAC Name: 1-(4-chlorophenyl)-4-methyl-N-(2-methylpropyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide
• SMILES: Cc1c(C(=O)NCC(C)C)nn(-c2ccc(Cl)cc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)C
• InChI: InChI=1S/C24H28ClN5O6S/c1-14(2)13-26-23(31)22-16(5)24(29(27-22)18-8-6-17(25)7-9-18)36-20-11-10-19(30(32)33)12-21(20)37(34,35)28-15(3)4/h6-12,14-15,28H,13H2,1-5H3,(H,26,31)
• InChIKey: KYUGFXWSVMSIMN-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 145.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.04
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-methyl-N-(2-methylpropyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide?

The IUPAC name of 1-(4-chlorophenyl)-4-methyl-N-(2-methylpropyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide (CID 83276526) is 1-(4-chlorophenyl)-4-methyl-N-(2-methylpropyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide.

What is the SMILES notation for 1-(4-chlorophenyl)-4-methyl-N-(2-methylpropyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide?

The canonical SMILES for 1-(4-chlorophenyl)-4-methyl-N-(2-methylpropyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide is Cc1c(C(=O)NCC(C)C)nn(-c2ccc(Cl)cc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)C.

What is the InChIKey of 1-(4-chlorophenyl)-4-methyl-N-(2-methylpropyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide?

The InChIKey is KYUGFXWSVMSIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O6S/c1-14(2)13-26-23(31)22-16(5)24(29(27-22)18-8-6-17(25)7-9-18)36-20-11-10-19(30(32)33)12-21(20)37(34,35)28-15(3)4/h6-12,14-15,28H,13H2,1-5H3,(H,26,31).

What are the key properties of 1-(4-chlorophenyl)-4-methyl-N-(2-methylpropyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide?

1-(4-chlorophenyl)-4-methyl-N-(2-methylpropyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide has a molecular weight of 550.04 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-4-methyl-N-(2-methylpropyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide is sourced from PubChem (CID 83276526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).