4-chloro-3-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonic acid

C16H13ClN4O4S — CID 22841

IUPAC4-chloro-3-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonic acid
SMILESCC1=NN(c2cc(S(=O)(=O)O)ccc2Cl)C(=O)C1/N=N/c1ccccc1
InChIInChI=1S/C16H13ClN4O4S/c1-10-15(19-18-11-5-3-2-4-6-11)16(22)21(20-10)14-9-12(26(23,24)25)7-8-13(14)17/h2-9,15H,1H3,(H,23,24,25)/b19-18+
InChIKeyQDTMJKXRTWLGGY-VHEBQXMUSA-N
MW392.82 g/mol
LogP3.46
Rot. Bonds4

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

4-chloro-3-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonic acid (PubChem CID 22841) has the molecular formula C16H13ClN4O4S and a molecular weight of 392.82 g/mol. Its IUPAC name is 4-chloro-3-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-chloro-3-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonic acid
PubChem CID22841
Molecular FormulaC16H13ClN4O4S
Molecular Weight392.82 g/mol
Exact Mass392.03
IUPAC Name4-chloro-3-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonic acid
SMILESCC1=NN(c2cc(S(=O)(=O)O)ccc2Cl)C(=O)C1/N=N/c1ccccc1
InChIInChI=1S/C16H13ClN4O4S/c1-10-15(19-18-11-5-3-2-4-6-11)16(22)21(20-10)14-9-12(26(23,24)25)7-8-13(14)17/h2-9,15H,1H3,(H,23,24,25)/b19-18+
InChIKeyQDTMJKXRTWLGGY-VHEBQXMUSA-N
XLogP3.46
TPSA111.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 53.46
H-Bond Donors ≤ 51
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 4-chloro-3-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonic acid?
The IUPAC name of 4-chloro-3-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonic acid (CID 22841) is 4-chloro-3-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonic acid.
What is the SMILES notation for 4-chloro-3-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonic acid?
The canonical SMILES for 4-chloro-3-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonic acid is CC1=NN(c2cc(S(=O)(=O)O)ccc2Cl)C(=O)C1/N=N/c1ccccc1.
What is the InChIKey of 4-chloro-3-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonic acid?
The InChIKey is QDTMJKXRTWLGGY-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H13ClN4O4S/c1-10-15(19-18-11-5-3-2-4-6-11)16(22)21(20-10)14-9-12(26(23,24)25)7-8-13(14)17/h2-9,15H,1H3,(H,23,24,25)/b19-18+.
What are the key properties of 4-chloro-3-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonic acid?
4-chloro-3-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonic acid has a molecular weight of 392.82 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonic acid is sourced from PubChem (CID 22841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).