5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide

C25H31N5O8S — CID 83276504

About 5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide

5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide (PubChem CID 83276504) has the molecular formula C25H31N5O8S and a molecular weight of 561.62 g/mol. Its IUPAC name is 5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
• PubChem CID: 83276504
• Molecular Formula: C25H31N5O8S
• Molecular Weight: 561.62 g/mol
• Exact Mass: 561.19
• IUPAC Name: 5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
• SMILES: COCCNC(=O)c1nn(-c2ccc(OC)cc2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(C)(C)C)c1C
• InChI: InChI=1S/C25H31N5O8S/c1-16-22(23(31)26-13-14-36-5)27-29(17-7-10-19(37-6)11-8-17)24(16)38-20-12-9-18(30(32)33)15-21(20)39(34,35)28-25(2,3)4/h7-12,15,28H,13-14H2,1-6H3,(H,26,31)
• InChIKey: SAXCLCDBJVGKDA-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 163.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.62
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide?

The IUPAC name of 5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide (CID 83276504) is 5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide.

What is the SMILES notation for 5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide?

The canonical SMILES for 5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide is COCCNC(=O)c1nn(-c2ccc(OC)cc2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(C)(C)C)c1C.

What is the InChIKey of 5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide?

The InChIKey is SAXCLCDBJVGKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O8S/c1-16-22(23(31)26-13-14-36-5)27-29(17-7-10-19(37-6)11-8-17)24(16)38-20-12-9-18(30(32)33)15-21(20)39(34,35)28-25(2,3)4/h7-12,15,28H,13-14H2,1-6H3,(H,26,31).

What are the key properties of 5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide?

5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 561.62 g/mol, XLogP of 3.34, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 83276504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).