4-chloro-3-[5-methyl-3-oxo-4-[[4-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid

C22H18ClN5O6S2 — CID 135686847

IUPAC4-chloro-3-[5-methyl-3-oxo-4-[[4-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid
SMILESCc1[nH]n(-c2cc(S(=O)(=O)O)ccc2Cl)c(=O)c1/N=N/c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIInChI=1S/C22H18ClN5O6S2/c1-14-21(22(29)28(26-14)20-13-18(36(32,33)34)11-12-19(20)23)25-24-15-7-9-17(10-8-15)35(30,31)27-16-5-3-2-4-6-16/h2-13,26-27H,1H3,(H,32,33,34)/b25-24+
InChIKeyIHVQOQKIRFOIOO-OCOZRVBESA-N
MW548.00 g/mol
LogP4.59
Rot. Bonds7

About 4-chloro-3-[5-methyl-3-oxo-4-[[4-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid

4-chloro-3-[5-methyl-3-oxo-4-[[4-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid (PubChem CID 135686847) has the molecular formula C22H18ClN5O6S2 and a molecular weight of 548.00 g/mol. Its IUPAC name is 4-chloro-3-[5-methyl-3-oxo-4-[[4-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-chloro-3-[5-methyl-3-oxo-4-[[4-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid
PubChem CID135686847
Molecular FormulaC22H18ClN5O6S2
Molecular Weight548.00 g/mol
Exact Mass547.04
IUPAC Name4-chloro-3-[5-methyl-3-oxo-4-[[4-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid
SMILESCc1[nH]n(-c2cc(S(=O)(=O)O)ccc2Cl)c(=O)c1/N=N/c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIInChI=1S/C22H18ClN5O6S2/c1-14-21(22(29)28(26-14)20-13-18(36(32,33)34)11-12-19(20)23)25-24-15-7-9-17(10-8-15)35(30,31)27-16-5-3-2-4-6-16/h2-13,26-27H,1H3,(H,32,33,34)/b25-24+
InChIKeyIHVQOQKIRFOIOO-OCOZRVBESA-N
XLogP4.59
TPSA163.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.00
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-[4-[(4-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 136768381
sodium 4-chloro-3-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonate
CID 135565927
sodium 3-chloro-4-[5-methyl-3-oxo-4-[[3-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonate
CID 135853478
2,5-dichloro-4-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonic acid
CID 135502771
2-[[2-(2-chloro-5-sulfophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 135979706
4-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 135564870
2-(2-chlorophenyl)-4-[(3-chlorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
CID 135981142
2,5-dichloro-4-[5-methyl-3-oxo-4-[(2-sulfophenyl)diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid
CID 135823833
4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 135565183
4-[4-[[4-[[4-hydroxy-3-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]phenyl]sulfonylamino]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 165339966
N-(5,6-dimethoxypyrimidin-4-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonamide
CID 135426892
4-[[4-chloro-6-[3-[[2-(2,5-dichloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-methylanilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 135839761

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-methyl-3-oxo-4-[[4-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid?
The IUPAC name of 4-chloro-3-[5-methyl-3-oxo-4-[[4-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid (CID 135686847) is 4-chloro-3-[5-methyl-3-oxo-4-[[4-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid.
What is the SMILES notation for 4-chloro-3-[5-methyl-3-oxo-4-[[4-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid?
The canonical SMILES for 4-chloro-3-[5-methyl-3-oxo-4-[[4-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid is Cc1[nH]n(-c2cc(S(=O)(=O)O)ccc2Cl)c(=O)c1/N=N/c1ccc(S(=O)(=O)Nc2ccccc2)cc1.
What is the InChIKey of 4-chloro-3-[5-methyl-3-oxo-4-[[4-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid?
The InChIKey is IHVQOQKIRFOIOO-OCOZRVBESA-N. The full InChI is InChI=1S/C22H18ClN5O6S2/c1-14-21(22(29)28(26-14)20-13-18(36(32,33)34)11-12-19(20)23)25-24-15-7-9-17(10-8-15)35(30,31)27-16-5-3-2-4-6-16/h2-13,26-27H,1H3,(H,32,33,34)/b25-24+.
What are the key properties of 4-chloro-3-[5-methyl-3-oxo-4-[[4-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid?
4-chloro-3-[5-methyl-3-oxo-4-[[4-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid has a molecular weight of 548.00 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-methyl-3-oxo-4-[[4-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid is sourced from PubChem (CID 135686847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).