5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide

C25H29N5O7S — CID 83283952

About 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide

5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide (PubChem CID 83283952) has the molecular formula C25H29N5O7S and a molecular weight of 543.60 g/mol. Its IUPAC name is 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide
• PubChem CID: 83283952
• Molecular Formula: C25H29N5O7S
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.18
• IUPAC Name: 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide
• SMILES: COCCNC(=O)c1nn(-c2cccc(C)c2C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC2CC2)c1C
• InChI: InChI=1S/C25H29N5O7S/c1-15-6-5-7-20(16(15)2)29-25(17(3)23(27-29)24(31)26-12-13-36-4)37-21-11-10-19(30(32)33)14-22(21)38(34,35)28-18-8-9-18/h5-7,10-11,14,18,28H,8-9,12-13H2,1-4H3,(H,26,31)
• InChIKey: ADGABNAQKMSBSM-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 154.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide?

The IUPAC name of 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide (CID 83283952) is 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide.

What is the SMILES notation for 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide?

The canonical SMILES for 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide is COCCNC(=O)c1nn(-c2cccc(C)c2C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC2CC2)c1C.

What is the InChIKey of 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide?

The InChIKey is ADGABNAQKMSBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O7S/c1-15-6-5-7-20(16(15)2)29-25(17(3)23(27-29)24(31)26-12-13-36-4)37-21-11-10-19(30(32)33)14-22(21)38(34,35)28-18-8-9-18/h5-7,10-11,14,18,28H,8-9,12-13H2,1-4H3,(H,26,31).

What are the key properties of 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide?

5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 543.60 g/mol, XLogP of 3.31, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 83283952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).