1-(2,3-dimethylphenyl)-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]-N-propan-2-ylpyrazole-3-carboxamide

C25H31N5O6S — CID 83282061

About 1-(2,3-dimethylphenyl)-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]-N-propan-2-ylpyrazole-3-carboxamide

1-(2,3-dimethylphenyl)-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]-N-propan-2-ylpyrazole-3-carboxamide (PubChem CID 83282061) has the molecular formula C25H31N5O6S and a molecular weight of 529.62 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]-N-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2,3-dimethylphenyl)-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]-N-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 83282061
• Molecular Formula: C25H31N5O6S
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.20
• IUPAC Name: 1-(2,3-dimethylphenyl)-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]-N-propan-2-ylpyrazole-3-carboxamide
• SMILES: CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC(C)C)nn1-c1cccc(C)c1C
• InChI: InChI=1S/C25H31N5O6S/c1-7-13-26-37(34,35)22-14-19(30(32)33)11-12-21(22)36-25-18(6)23(24(31)27-15(2)3)28-29(25)20-10-8-9-16(4)17(20)5/h8-12,14-15,26H,7,13H2,1-6H3,(H,27,31)
• InChIKey: FWTSKXOYNXCFAT-UHFFFAOYSA-N
• XLogP: 4.32
• 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	529.62
LogP ≤ 5	4.32
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-(2,3-dimethylphenyl)-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]-N-propan-2-ylpyrazole-3-carboxamide?

The IUPAC name of 1-(2,3-dimethylphenyl)-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]-N-propan-2-ylpyrazole-3-carboxamide (CID 83282061) is 1-(2,3-dimethylphenyl)-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]-N-propan-2-ylpyrazole-3-carboxamide.

What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]-N-propan-2-ylpyrazole-3-carboxamide?

The canonical SMILES for 1-(2,3-dimethylphenyl)-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]-N-propan-2-ylpyrazole-3-carboxamide is CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC(C)C)nn1-c1cccc(C)c1C.

What is the InChIKey of 1-(2,3-dimethylphenyl)-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]-N-propan-2-ylpyrazole-3-carboxamide?

The InChIKey is FWTSKXOYNXCFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O6S/c1-7-13-26-37(34,35)22-14-19(30(32)33)11-12-21(22)36-25-18(6)23(24(31)27-15(2)3)28-29(25)20-10-8-9-16(4)17(20)5/h8-12,14-15,26H,7,13H2,1-6H3,(H,27,31).

What are the key properties of 1-(2,3-dimethylphenyl)-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]-N-propan-2-ylpyrazole-3-carboxamide?

1-(2,3-dimethylphenyl)-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]-N-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 529.62 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dimethylphenyl)-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]-N-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 83282061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).