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

C22H17ClN6O4S — CID 137042855

IUPAC4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyridin-2-ylbenzenesulfonamide
SMILESCc1[nH]n(C(=O)c2ccc(Cl)cc2)c(=O)c1/N=N/c1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIInChI=1S/C22H17ClN6O4S/c1-14-20(22(31)29(27-14)21(30)15-5-7-16(23)8-6-15)26-25-17-9-11-18(12-10-17)34(32,33)28-19-4-2-3-13-24-19/h2-13,27H,1H3,(H,24,28)/b26-25+
InChIKeyIXOJBWCVAUGGTA-OCEACIFDSA-N
MW496.94 g/mol
LogP4.44
Rot. Bonds6

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

4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyridin-2-ylbenzenesulfonamide (PubChem CID 137042855) has the molecular formula C22H17ClN6O4S and a molecular weight of 496.94 g/mol. Its IUPAC name is 4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyridin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyridin-2-ylbenzenesulfonamide
PubChem CID137042855
Molecular FormulaC22H17ClN6O4S
Molecular Weight496.94 g/mol
Exact Mass496.07
IUPAC Name4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyridin-2-ylbenzenesulfonamide
SMILESCc1[nH]n(C(=O)c2ccc(Cl)cc2)c(=O)c1/N=N/c1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIInChI=1S/C22H17ClN6O4S/c1-14-20(22(31)29(27-14)21(30)15-5-7-16(23)8-6-15)26-25-17-9-11-18(12-10-17)34(32,33)28-19-4-2-3-13-24-19/h2-13,27H,1H3,(H,24,28)/b26-25+
InChIKeyIXOJBWCVAUGGTA-OCEACIFDSA-N
XLogP4.44
TPSA138.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.94
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[1-(4-chlorophenyl)ethenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 137117464
4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]sulfanyl]-N-pyrimidin-2-ylbenzenesulfonamide
CID 123932837
4-[(E)-2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethenyl]-N-pyrimidin-2-ylbenzenesulfonamide
CID 123808153
5-methyl-4-[[4-(1,2-oxazol-3-ylsulfamoyl)phenyl]diazenyl]-3-oxo-1H-pyrazole-2-carboxamide
CID 135415653
5-methyl-4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]diazenyl]-3-oxo-1H-pyrazole-2-carboximidamide
CID 135502097
4-[2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]hydrazinyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 123715698
4-[[(4S)-1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
CID 98542324
N-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-3-oxo-4-[[4-(pyrimidin-4-ylsulfamoyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide
CID 135958503
4-[(4-methoxy-3,5-dimethylphenyl)diazenyl]-N-pyridin-2-ylbenzenesulfonamide
CID 72735611
4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]-N-pyridin-2-ylbenzenesulfonamide
CID 102253854
4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 135565183
4-[(4-hydroxy-3-propanoylphenyl)diazenyl]-N-pyridin-2-ylbenzenesulfonamide
CID 167078695

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyridin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyridin-2-ylbenzenesulfonamide (CID 137042855) is 4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyridin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyridin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyridin-2-ylbenzenesulfonamide is Cc1[nH]n(C(=O)c2ccc(Cl)cc2)c(=O)c1/N=N/c1ccc(S(=O)(=O)Nc2ccccn2)cc1.
What is the InChIKey of 4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyridin-2-ylbenzenesulfonamide?
The InChIKey is IXOJBWCVAUGGTA-OCEACIFDSA-N. The full InChI is InChI=1S/C22H17ClN6O4S/c1-14-20(22(31)29(27-14)21(30)15-5-7-16(23)8-6-15)26-25-17-9-11-18(12-10-17)34(32,33)28-19-4-2-3-13-24-19/h2-13,27H,1H3,(H,24,28)/b26-25+.
What are the key properties of 4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyridin-2-ylbenzenesulfonamide?
4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyridin-2-ylbenzenesulfonamide has a molecular weight of 496.94 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyridin-2-ylbenzenesulfonamide is sourced from PubChem (CID 137042855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).