(4-nitrophenyl)methyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate

C26H24N4O7S — CID 25036861

About (4-nitrophenyl)methyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate

(4-nitrophenyl)methyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate (PubChem CID 25036861) has the molecular formula C26H24N4O7S and a molecular weight of 536.57 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate
• PubChem CID: 25036861
• Molecular Formula: C26H24N4O7S
• Molecular Weight: 536.57 g/mol
• Exact Mass: 536.14
• IUPAC Name: (4-nitrophenyl)methyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate
• SMILES: Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H24N4O7S/c1-17-9-14-22(15-23(17)26(32)37-16-19-10-12-21(13-11-19)30(33)34)38(35,36)27-24-18(2)28(3)29(25(24)31)20-7-5-4-6-8-20/h4-15,27H,16H2,1-3H3
• InChIKey: FGVAVGJUCNPZRA-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 142.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.57
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-nitrophenyl)methyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate?

The IUPAC name of (4-nitrophenyl)methyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate (CID 25036861) is (4-nitrophenyl)methyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate.

What is the SMILES notation for (4-nitrophenyl)methyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate?

The canonical SMILES for (4-nitrophenyl)methyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate is Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (4-nitrophenyl)methyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate?

The InChIKey is FGVAVGJUCNPZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O7S/c1-17-9-14-22(15-23(17)26(32)37-16-19-10-12-21(13-11-19)30(33)34)38(35,36)27-24-18(2)28(3)29(25(24)31)20-7-5-4-6-8-20/h4-15,27H,16H2,1-3H3.

What are the key properties of (4-nitrophenyl)methyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate?

(4-nitrophenyl)methyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate has a molecular weight of 536.57 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate is sourced from PubChem (CID 25036861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).