4-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide

C23H21N7O5S — CID 135717863

About 4-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide

4-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide (PubChem CID 135717863) has the molecular formula C23H21N7O5S and a molecular weight of 507.53 g/mol. Its IUPAC name is 4-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
• PubChem CID: 135717863
• Molecular Formula: C23H21N7O5S
• Molecular Weight: 507.53 g/mol
• Exact Mass: 507.13
• IUPAC Name: 4-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
• SMILES: C/C(=N\c1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)c1c(C)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O
• InChI: InChI=1S/C23H21N7O5S/c1-14-12-13-24-23(25-14)28-36(34,35)20-10-4-17(5-11-20)26-15(2)21-16(3)27-29(22(21)31)18-6-8-19(9-7-18)30(32)33/h4-13,27H,1-3H3,(H,24,25,28)/b26-15+
• InChIKey: MLOMWFZQAWBITG-CVKSISIWSA-N
• XLogP: 3.42
• TPSA: 165.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.53
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 4-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?

The IUPAC name of 4-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide (CID 135717863) is 4-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide is C/C(=N\c1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)c1c(C)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O.

What is the InChIKey of 4-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?

The InChIKey is MLOMWFZQAWBITG-CVKSISIWSA-N. The full InChI is InChI=1S/C23H21N7O5S/c1-14-12-13-24-23(25-14)28-36(34,35)20-10-4-17(5-11-20)26-15(2)21-16(3)27-29(22(21)31)18-6-8-19(9-7-18)30(32)33/h4-13,27H,1-3H3,(H,24,25,28)/b26-15+.

What are the key properties of 4-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?

4-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide has a molecular weight of 507.53 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 135717863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).