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

C17H15ClN4O7S2 — CID 6850852

IUPAC4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
SMILESCC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1/N=N/c1cc(Cl)c(C)cc1S(=O)(=O)O
InChIInChI=1S/C17H15ClN4O7S2/c1-9-6-15(31(27,28)29)14(8-13(9)18)19-20-16-10(2)21-22(17(16)23)11-4-3-5-12(7-11)30(24,25)26/h3-8,16H,1-2H3,(H,24,25,26)(H,27,28,29)/b20-19+
InChIKeyFLNFGIKCCOPBMZ-FMQUCBEESA-N
MW486.92 g/mol
LogP3.02
Rot. Bonds5

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

4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid (PubChem CID 6850852) has the molecular formula C17H15ClN4O7S2 and a molecular weight of 486.92 g/mol. Its IUPAC name is 4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
PubChem CID6850852
Molecular FormulaC17H15ClN4O7S2
Molecular Weight486.92 g/mol
Exact Mass486.01
IUPAC Name4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
SMILESCC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1/N=N/c1cc(Cl)c(C)cc1S(=O)(=O)O
InChIInChI=1S/C17H15ClN4O7S2/c1-9-6-15(31(27,28)29)14(8-13(9)18)19-20-16-10(2)21-22(17(16)23)11-4-3-5-12(7-11)30(24,25)26/h3-8,16H,1-2H3,(H,24,25,26)(H,27,28,29)/b20-19+
InChIKeyFLNFGIKCCOPBMZ-FMQUCBEESA-N
XLogP3.02
TPSA166.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.92
LogP ≤ 53.02
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?
The IUPAC name of 4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid (CID 6850852) is 4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid is CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1/N=N/c1cc(Cl)c(C)cc1S(=O)(=O)O.
What is the InChIKey of 4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?
The InChIKey is FLNFGIKCCOPBMZ-FMQUCBEESA-N. The full InChI is InChI=1S/C17H15ClN4O7S2/c1-9-6-15(31(27,28)29)14(8-13(9)18)19-20-16-10(2)21-22(17(16)23)11-4-3-5-12(7-11)30(24,25)26/h3-8,16H,1-2H3,(H,24,25,26)(H,27,28,29)/b20-19+.
What are the key properties of 4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?
4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid has a molecular weight of 486.92 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 6850852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).