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

C16H13ClN4O5S — CID 136768381

IUPAC4-chloro-3-[4-[(4-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
SMILESCc1[nH]n(-c2cc(S(=O)(=O)O)ccc2Cl)c(=O)c1/N=N/c1ccc(O)cc1
InChIInChI=1S/C16H13ClN4O5S/c1-9-15(19-18-10-2-4-11(22)5-3-10)16(23)21(20-9)14-8-12(27(24,25)26)6-7-13(14)17/h2-8,20,22H,1H3,(H,24,25,26)/b19-18+
InChIKeyNZRXGSMAQZXDLH-VHEBQXMUSA-N
MW408.82 g/mol
LogP3.50
Rot. Bonds4

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

4-chloro-3-[4-[(4-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid (PubChem CID 136768381) has the molecular formula C16H13ClN4O5S and a molecular weight of 408.82 g/mol. Its IUPAC name is 4-chloro-3-[4-[(4-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-chloro-3-[4-[(4-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
PubChem CID136768381
Molecular FormulaC16H13ClN4O5S
Molecular Weight408.82 g/mol
Exact Mass408.03
IUPAC Name4-chloro-3-[4-[(4-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
SMILESCc1[nH]n(-c2cc(S(=O)(=O)O)ccc2Cl)c(=O)c1/N=N/c1ccc(O)cc1
InChIInChI=1S/C16H13ClN4O5S/c1-9-15(19-18-10-2-4-11(22)5-3-10)16(23)21(20-9)14-8-12(27(24,25)26)6-7-13(14)17/h2-8,20,22H,1H3,(H,24,25,26)/b19-18+
InChIKeyNZRXGSMAQZXDLH-VHEBQXMUSA-N
XLogP3.50
TPSA137.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.82
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[5-methyl-3-oxo-4-[[4-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid
CID 135686847
sodium 4-chloro-3-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonate
CID 135565927
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
2,5-dichloro-4-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonic acid
CID 135502771
4-[(4-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 811786
2-(2-chlorophenyl)-4-[(3-chlorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
CID 135981142
4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]phenolate
CID 136901535
2,5-dichloro-4-[5-methyl-3-oxo-4-[(2-sulfophenyl)diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid
CID 135823833
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
4-chloro-5-methyl-2-[[5-methyl-3-oxo-2-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 135564889
4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-6-sulfobenzoic acid
CID 135783339

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-[(4-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?
The IUPAC name of 4-chloro-3-[4-[(4-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid (CID 136768381) is 4-chloro-3-[4-[(4-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid.
What is the SMILES notation for 4-chloro-3-[4-[(4-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?
The canonical SMILES for 4-chloro-3-[4-[(4-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid is Cc1[nH]n(-c2cc(S(=O)(=O)O)ccc2Cl)c(=O)c1/N=N/c1ccc(O)cc1.
What is the InChIKey of 4-chloro-3-[4-[(4-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?
The InChIKey is NZRXGSMAQZXDLH-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H13ClN4O5S/c1-9-15(19-18-10-2-4-11(22)5-3-10)16(23)21(20-9)14-8-12(27(24,25)26)6-7-13(14)17/h2-8,20,22H,1H3,(H,24,25,26)/b19-18+.
What are the key properties of 4-chloro-3-[4-[(4-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?
4-chloro-3-[4-[(4-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid has a molecular weight of 408.82 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-[(4-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid is sourced from PubChem (CID 136768381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).