2,5-dichloro-4-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonic acid

C16H12Cl2N4O4S — CID 135502771

IUPAC2,5-dichloro-4-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonic acid
SMILESCc1[nH]n(-c2cc(Cl)c(S(=O)(=O)O)cc2Cl)c(=O)c1/N=N/c1ccccc1
InChIInChI=1S/C16H12Cl2N4O4S/c1-9-15(20-19-10-5-3-2-4-6-10)16(23)22(21-9)13-7-12(18)14(8-11(13)17)27(24,25)26/h2-8,21H,1H3,(H,24,25,26)/b20-19+
InChIKeyFDCWHKHVRBSRJB-FMQUCBEESA-N
MW427.27 g/mol
LogP4.44
Rot. Bonds4

About 2,5-dichloro-4-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonic acid

2,5-dichloro-4-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonic acid (PubChem CID 135502771) has the molecular formula C16H12Cl2N4O4S and a molecular weight of 427.27 g/mol. Its IUPAC name is 2,5-dichloro-4-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2,5-dichloro-4-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonic acid
PubChem CID135502771
Molecular FormulaC16H12Cl2N4O4S
Molecular Weight427.27 g/mol
Exact Mass426.00
IUPAC Name2,5-dichloro-4-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonic acid
SMILESCc1[nH]n(-c2cc(Cl)c(S(=O)(=O)O)cc2Cl)c(=O)c1/N=N/c1ccccc1
InChIInChI=1S/C16H12Cl2N4O4S/c1-9-15(20-19-10-5-3-2-4-6-10)16(23)22(21-9)13-7-12(18)14(8-11(13)17)27(24,25)26/h2-8,21H,1H3,(H,24,25,26)/b20-19+
InChIKeyFDCWHKHVRBSRJB-FMQUCBEESA-N
XLogP4.44
TPSA116.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.27
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonic acid?
The IUPAC name of 2,5-dichloro-4-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonic acid (CID 135502771) is 2,5-dichloro-4-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonic acid.
What is the SMILES notation for 2,5-dichloro-4-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonic acid?
The canonical SMILES for 2,5-dichloro-4-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonic acid is Cc1[nH]n(-c2cc(Cl)c(S(=O)(=O)O)cc2Cl)c(=O)c1/N=N/c1ccccc1.
What is the InChIKey of 2,5-dichloro-4-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonic acid?
The InChIKey is FDCWHKHVRBSRJB-FMQUCBEESA-N. The full InChI is InChI=1S/C16H12Cl2N4O4S/c1-9-15(20-19-10-5-3-2-4-6-10)16(23)22(21-9)13-7-12(18)14(8-11(13)17)27(24,25)26/h2-8,21H,1H3,(H,24,25,26)/b20-19+.
What are the key properties of 2,5-dichloro-4-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonic acid?
2,5-dichloro-4-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonic acid has a molecular weight of 427.27 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonic acid is sourced from PubChem (CID 135502771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).