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

C21H17N7O5S — CID 46226678

IUPAC4-[[1-(4-hydroxybenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCC1=NN(C(=O)c2ccc(O)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C21H17N7O5S/c1-13-18(20(31)28(26-13)19(30)14-3-7-16(29)8-4-14)25-24-15-5-9-17(10-6-15)34(32,33)27-21-22-11-2-12-23-21/h2-12,18,29H,1H3,(H,22,23,27)/b25-24+
InChIKeyLOTBGJBJYRKOGT-OCOZRVBESA-N
MW479.48 g/mol
LogP2.49
Rot. Bonds6

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

4-[[1-(4-hydroxybenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 46226678) has the molecular formula C21H17N7O5S and a molecular weight of 479.48 g/mol. Its IUPAC name is 4-[[1-(4-hydroxybenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[1-(4-hydroxybenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID46226678
Molecular FormulaC21H17N7O5S
Molecular Weight479.48 g/mol
Exact Mass479.10
IUPAC Name4-[[1-(4-hydroxybenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCC1=NN(C(=O)c2ccc(O)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C21H17N7O5S/c1-13-18(20(31)28(26-13)19(30)14-3-7-16(29)8-4-14)25-24-15-5-9-17(10-6-15)34(32,33)27-21-22-11-2-12-23-21/h2-12,18,29H,1H3,(H,22,23,27)/b25-24+
InChIKeyLOTBGJBJYRKOGT-OCOZRVBESA-N
XLogP2.49
TPSA166.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 52.49
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[(1-benzoyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
CID 46226710
5-(2-hydroxy-5-methylphenyl)-N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}-1H-pyrazole-3-carboxamide
CID 2035533
4-(2-methylpropoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 1283762
5-(2-hydroxyphenyl)-N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}-1H-pyrazole-3-carboxamide
CID 1869842
3-(2-hydroxyphenyl)-N-[4-[methyl(pyrimidin-2-yl)sulfamoyl]phenyl]-1H-pyrazole-5-carboxamide
CID 136937731
4-methoxy-N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}benzamide
CID 1150928
3-(2-hydroxyphenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-1H-pyrazole-5-carboxamide
CID 1951286
4-propoxy-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 2129652
4-[4-[2-(3-fluoro-4-hydroxyphenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465742
2-Hydroxy-N-{4-[(pyrimidin-2-YL)sulfamoyl]phenyl}benzamide
CID 25038217
4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide;2-hydroxybenzamide
CID 168341044
N-{4-[(pyrimidin-2-yl)sulfamoyl]phenyl}-4-(trifluoromethoxy)benzamide
CID 71904589

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-hydroxybenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[[1-(4-hydroxybenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide (CID 46226678) is 4-[[1-(4-hydroxybenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[1-(4-hydroxybenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[[1-(4-hydroxybenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide is CC1=NN(C(=O)c2ccc(O)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of 4-[[1-(4-hydroxybenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is LOTBGJBJYRKOGT-OCOZRVBESA-N. The full InChI is InChI=1S/C21H17N7O5S/c1-13-18(20(31)28(26-13)19(30)14-3-7-16(29)8-4-14)25-24-15-5-9-17(10-6-15)34(32,33)27-21-22-11-2-12-23-21/h2-12,18,29H,1H3,(H,22,23,27)/b25-24+.
What are the key properties of 4-[[1-(4-hydroxybenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide?
4-[[1-(4-hydroxybenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 479.48 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-hydroxybenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 46226678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).