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

C21H17N7O4S — CID 46226710

IUPAC4-[(1-benzoyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCC1=NN(C(=O)c2ccccc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C21H17N7O4S/c1-14-18(20(30)28(26-14)19(29)15-6-3-2-4-7-15)25-24-16-8-10-17(11-9-16)33(31,32)27-21-22-12-5-13-23-21/h2-13,18H,1H3,(H,22,23,27)/b25-24+
InChIKeyVPHQWEXBHGIBGV-OCOZRVBESA-N
MW463.48 g/mol
LogP2.79
Rot. Bonds6

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

4-[(1-benzoyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 46226710) has the molecular formula C21H17N7O4S and a molecular weight of 463.48 g/mol. Its IUPAC name is 4-[(1-benzoyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(1-benzoyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID46226710
Molecular FormulaC21H17N7O4S
Molecular Weight463.48 g/mol
Exact Mass463.11
IUPAC Name4-[(1-benzoyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCC1=NN(C(=O)c2ccccc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C21H17N7O4S/c1-14-18(20(30)28(26-14)19(29)15-6-3-2-4-7-15)25-24-16-8-10-17(11-9-16)33(31,32)27-21-22-12-5-13-23-21/h2-13,18H,1H3,(H,22,23,27)/b25-24+
InChIKeyVPHQWEXBHGIBGV-OCOZRVBESA-N
XLogP2.79
TPSA146.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[[(4S)-1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
CID 98542324
4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 58302648
4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(2-phenylpyrazol-3-yl)benzenesulfonamide
CID 58302636
N-[4-[[(4S)-3-methyl-5-oxo-1-(pyridine-4-carbonyl)-4H-pyrazol-4-yl]diazenyl]phenyl]sulfonylacetamide
CID 98537868
4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(6-chloropyridazin-3-yl)benzenesulfonamide
CID 58302524
4-[(4-benzoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
CID 3106399
4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide
CID 58302632
(4S)-3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazole-1-carbothioamide
CID 92539911
ethyl (4S)-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate
CID 98097952
4-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzamide
CID 3819848
4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]-N-pyridin-2-ylbenzenesulfonamide
CID 102253854
4-(methylideneamino)-N-pyrimidin-2-ylbenzenesulfonamide
CID 66656852

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzoyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[(1-benzoyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide (CID 46226710) is 4-[(1-benzoyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(1-benzoyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[(1-benzoyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide is CC1=NN(C(=O)c2ccccc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of 4-[(1-benzoyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is VPHQWEXBHGIBGV-OCOZRVBESA-N. The full InChI is InChI=1S/C21H17N7O4S/c1-14-18(20(30)28(26-14)19(29)15-6-3-2-4-7-15)25-24-16-8-10-17(11-9-16)33(31,32)27-21-22-12-5-13-23-21/h2-13,18H,1H3,(H,22,23,27)/b25-24+.
What are the key properties of 4-[(1-benzoyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide?
4-[(1-benzoyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 463.48 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzoyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 46226710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).