2-[[2-(2-chloro-5-sulfophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-methylbenzenesulfonic acid

C17H15ClN4O7S2 — CID 135979706

IUPAC2-[[2-(2-chloro-5-sulfophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-methylbenzenesulfonic acid
SMILESCc1ccc(/N=N/c2c(C)[nH]n(-c3cc(S(=O)(=O)O)ccc3Cl)c2=O)c(S(=O)(=O)O)c1
InChIInChI=1S/C17H15ClN4O7S2/c1-9-3-6-13(15(7-9)31(27,28)29)19-20-16-10(2)21-22(17(16)23)14-8-11(30(24,25)26)4-5-12(14)18/h3-8,21H,1-2H3,(H,24,25,26)(H,27,28,29)/b20-19+
InChIKeyASMIEXMXSSISSS-FMQUCBEESA-N
MW486.92 g/mol
LogP3.34
Rot. Bonds5

About 2-[[2-(2-chloro-5-sulfophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-methylbenzenesulfonic acid

2-[[2-(2-chloro-5-sulfophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-methylbenzenesulfonic acid (PubChem CID 135979706) has the molecular formula C17H15ClN4O7S2 and a molecular weight of 486.92 g/mol. Its IUPAC name is 2-[[2-(2-chloro-5-sulfophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[[2-(2-chloro-5-sulfophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-methylbenzenesulfonic acid
PubChem CID135979706
Molecular FormulaC17H15ClN4O7S2
Molecular Weight486.92 g/mol
Exact Mass486.01
IUPAC Name2-[[2-(2-chloro-5-sulfophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-methylbenzenesulfonic acid
SMILESCc1ccc(/N=N/c2c(C)[nH]n(-c3cc(S(=O)(=O)O)ccc3Cl)c2=O)c(S(=O)(=O)O)c1
InChIInChI=1S/C17H15ClN4O7S2/c1-9-3-6-13(15(7-9)31(27,28)29)19-20-16-10(2)21-22(17(16)23)14-8-11(30(24,25)26)4-5-12(14)18/h3-8,21H,1-2H3,(H,24,25,26)(H,27,28,29)/b20-19+
InChIKeyASMIEXMXSSISSS-FMQUCBEESA-N
XLogP3.34
TPSA171.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.92
LogP ≤ 53.34
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
2-(2,5-disulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid
CID 135979715
2,5-dichloro-4-[5-methyl-3-oxo-4-[(2-sulfophenyl)diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid
CID 135823833
4-chloro-3-[5-methyl-3-oxo-4-[[4-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid
CID 135686847
2-(2-chloro-6-methyl-4-sulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid
CID 135979693
4-chloro-5-methyl-2-[[5-methyl-3-oxo-2-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 135564889
5-methyl-2-[[3-oxo-5-phenyl-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 135979722
2,5-dichloro-4-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonic acid
CID 135502771
sodium 4-chloro-3-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonate
CID 135565927
4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]phenolate
CID 136901535
4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-6-sulfobenzoic acid
CID 135783339
2,5-dichloro-4-[4-[[5-(4,6-dichloro-1,3,5-triazin-2-yl)-2-sulfophenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 136744380

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chloro-5-sulfophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-methylbenzenesulfonic acid?
The IUPAC name of 2-[[2-(2-chloro-5-sulfophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-methylbenzenesulfonic acid (CID 135979706) is 2-[[2-(2-chloro-5-sulfophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[[2-(2-chloro-5-sulfophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-methylbenzenesulfonic acid?
The canonical SMILES for 2-[[2-(2-chloro-5-sulfophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-methylbenzenesulfonic acid is Cc1ccc(/N=N/c2c(C)[nH]n(-c3cc(S(=O)(=O)O)ccc3Cl)c2=O)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-[[2-(2-chloro-5-sulfophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-methylbenzenesulfonic acid?
The InChIKey is ASMIEXMXSSISSS-FMQUCBEESA-N. The full InChI is InChI=1S/C17H15ClN4O7S2/c1-9-3-6-13(15(7-9)31(27,28)29)19-20-16-10(2)21-22(17(16)23)14-8-11(30(24,25)26)4-5-12(14)18/h3-8,21H,1-2H3,(H,24,25,26)(H,27,28,29)/b20-19+.
What are the key properties of 2-[[2-(2-chloro-5-sulfophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-methylbenzenesulfonic acid?
2-[[2-(2-chloro-5-sulfophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-methylbenzenesulfonic acid has a molecular weight of 486.92 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chloro-5-sulfophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-methylbenzenesulfonic acid is sourced from PubChem (CID 135979706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).