4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide

C20H16N8O5S — CID 136857488

IUPAC4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C20H16N8O5S/c1-13-18(19(29)27(25-13)15-5-7-16(8-6-15)28(30)31)24-23-14-3-9-17(10-4-14)34(32,33)26-20-21-11-2-12-22-20/h2-12,25H,1H3,(H,21,22,26)/b24-23+
InChIKeyPVBQYXZJORENOA-WCWDXBQESA-N
MW480.47 g/mol
LogP3.39
Rot. Bonds7

About 4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide

4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 136857488) has the molecular formula C20H16N8O5S and a molecular weight of 480.47 g/mol. Its IUPAC name is 4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID136857488
Molecular FormulaC20H16N8O5S
Molecular Weight480.47 g/mol
Exact Mass480.10
IUPAC Name4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C20H16N8O5S/c1-13-18(19(29)27(25-13)15-5-7-16(8-6-15)28(30)31)24-23-14-3-9-17(10-4-14)34(32,33)26-20-21-11-2-12-22-20/h2-12,25H,1H3,(H,21,22,26)/b24-23+
InChIKeyPVBQYXZJORENOA-WCWDXBQESA-N
XLogP3.39
TPSA177.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 135565183
4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile
CID 3109451
4-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 135717863
3-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate
CID 135789084
4-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 135564870
N-(5,6-dimethoxypyrimidin-4-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonamide
CID 135426892
hydron;iron;tris(2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-nitrophenolate)
CID 163360267
sodium;cobalt;[4-hydroxy-3-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]sulfonylazanium;2-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-sulfamoylphenolate
CID 170845788
2-(4-nitrophenyl)-5-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one
CID 3109396
2-(4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-one
CID 136864938
4-[(4-ethylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135604011
5-methyl-4-[(E)-C-methyl-N-pyridin-2-ylcarbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135727538

Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide (CID 136857488) is 4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide is Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of 4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is PVBQYXZJORENOA-WCWDXBQESA-N. The full InChI is InChI=1S/C20H16N8O5S/c1-13-18(19(29)27(25-13)15-5-7-16(8-6-15)28(30)31)24-23-14-3-9-17(10-4-14)34(32,33)26-20-21-11-2-12-22-20/h2-12,25H,1H3,(H,21,22,26)/b24-23+.
What are the key properties of 4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide?
4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 480.47 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 136857488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).