5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-propylpyrazole-3-carboxamide

C24H27N5O6S — CID 83281869

About 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-propylpyrazole-3-carboxamide

5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-propylpyrazole-3-carboxamide (PubChem CID 83281869) has the molecular formula C24H27N5O6S and a molecular weight of 513.58 g/mol. Its IUPAC name is 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-propylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-propylpyrazole-3-carboxamide
• PubChem CID: 83281869
• Molecular Formula: C24H27N5O6S
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.17
• IUPAC Name: 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-propylpyrazole-3-carboxamide
• SMILES: CCCNC(=O)c1nn(-c2ccc(C)cc2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC2CC2)c1C
• InChI: InChI=1S/C24H27N5O6S/c1-4-13-25-23(30)22-16(3)24(28(26-22)18-9-5-15(2)6-10-18)35-20-12-11-19(29(31)32)14-21(20)36(33,34)27-17-7-8-17/h5-6,9-12,14,17,27H,4,7-8,13H2,1-3H3,(H,25,30)
• InChIKey: KJZSPFONDXQZTE-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 145.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	3.77
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-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-propylpyrazole-3-carboxamide?

The IUPAC name of 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-propylpyrazole-3-carboxamide (CID 83281869) is 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-propylpyrazole-3-carboxamide.

What is the SMILES notation for 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-propylpyrazole-3-carboxamide?

The canonical SMILES for 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-propylpyrazole-3-carboxamide is CCCNC(=O)c1nn(-c2ccc(C)cc2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC2CC2)c1C.

What is the InChIKey of 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-propylpyrazole-3-carboxamide?

The InChIKey is KJZSPFONDXQZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O6S/c1-4-13-25-23(30)22-16(3)24(28(26-22)18-9-5-15(2)6-10-18)35-20-12-11-19(29(31)32)14-21(20)36(33,34)27-17-7-8-17/h5-6,9-12,14,17,27H,4,7-8,13H2,1-3H3,(H,25,30).

What are the key properties of 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-propylpyrazole-3-carboxamide?

5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-propylpyrazole-3-carboxamide has a molecular weight of 513.58 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-propylpyrazole-3-carboxamide is sourced from PubChem (CID 83281869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).