5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-(3-chlorophenyl)-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide

C25H30ClN5O6S — CID 83276573

About 5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-(3-chlorophenyl)-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide

5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-(3-chlorophenyl)-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide (PubChem CID 83276573) has the molecular formula C25H30ClN5O6S and a molecular weight of 564.06 g/mol. Its IUPAC name is 5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-(3-chlorophenyl)-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-(3-chlorophenyl)-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide
• PubChem CID: 83276573
• Molecular Formula: C25H30ClN5O6S
• Molecular Weight: 564.06 g/mol
• Exact Mass: 563.16
• IUPAC Name: 5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-(3-chlorophenyl)-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide
• SMILES: CCC(C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCC(C)C)nn1-c1cccc(Cl)c1
• InChI: InChI=1S/C25H30ClN5O6S/c1-6-16(4)29-38(35,36)22-13-20(31(33)34)10-11-21(22)37-25-17(5)23(24(32)27-14-15(2)3)28-30(25)19-9-7-8-18(26)12-19/h7-13,15-16,29H,6,14H2,1-5H3,(H,27,32)
• InChIKey: PLPBWVODEONIBD-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 145.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.06
LogP ≤ 5	5.00
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 5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-(3-chlorophenyl)-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide?

The IUPAC name of 5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-(3-chlorophenyl)-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide (CID 83276573) is 5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-(3-chlorophenyl)-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide.

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

The canonical SMILES for 5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-(3-chlorophenyl)-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide is CCC(C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCC(C)C)nn1-c1cccc(Cl)c1.

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

The InChIKey is PLPBWVODEONIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O6S/c1-6-16(4)29-38(35,36)22-13-20(31(33)34)10-11-21(22)37-25-17(5)23(24(32)27-14-15(2)3)28-30(25)19-9-7-8-18(26)12-19/h7-13,15-16,29H,6,14H2,1-5H3,(H,27,32).

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

5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-(3-chlorophenyl)-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide has a molecular weight of 564.06 g/mol, XLogP of 5.00, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-(3-chlorophenyl)-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 83276573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).