4-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]-1-phenylpyrazole-3-carboxamide

C25H31N5O6S — CID 83286209

About 4-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]-1-phenylpyrazole-3-carboxamide

4-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]-1-phenylpyrazole-3-carboxamide (PubChem CID 83286209) has the molecular formula C25H31N5O6S and a molecular weight of 529.62 g/mol. Its IUPAC name is 4-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]-1-phenylpyrazole-3-carboxamide
• PubChem CID: 83286209
• Molecular Formula: C25H31N5O6S
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.20
• IUPAC Name: 4-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]-1-phenylpyrazole-3-carboxamide
• SMILES: Cc1c(C(=O)NCC(C)C)nn(-c2ccccc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(C)C
• InChI: InChI=1S/C25H31N5O6S/c1-16(2)14-26-24(31)23-18(5)25(29(28-23)19-9-7-6-8-10-19)36-21-12-11-20(30(32)33)13-22(21)37(34,35)27-15-17(3)4/h6-13,16-17,27H,14-15H2,1-5H3,(H,26,31)
• InChIKey: JGJAPHLKICLUCD-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 145.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	4.20
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 4-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]-1-phenylpyrazole-3-carboxamide?

The IUPAC name of 4-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]-1-phenylpyrazole-3-carboxamide (CID 83286209) is 4-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]-1-phenylpyrazole-3-carboxamide.

What is the SMILES notation for 4-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]-1-phenylpyrazole-3-carboxamide?

The canonical SMILES for 4-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]-1-phenylpyrazole-3-carboxamide is Cc1c(C(=O)NCC(C)C)nn(-c2ccccc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(C)C.

What is the InChIKey of 4-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]-1-phenylpyrazole-3-carboxamide?

The InChIKey is JGJAPHLKICLUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O6S/c1-16(2)14-26-24(31)23-18(5)25(29(28-23)19-9-7-6-8-10-19)36-21-12-11-20(30(32)33)13-22(21)37(34,35)27-15-17(3)4/h6-13,16-17,27H,14-15H2,1-5H3,(H,26,31).

What are the key properties of 4-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]-1-phenylpyrazole-3-carboxamide?

4-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]-1-phenylpyrazole-3-carboxamide has a molecular weight of 529.62 g/mol, XLogP of 4.20, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 83286209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).