4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate

C17H13ClN4O7S2-2 — CID 20656536

IUPAC4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate
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)/p-2/b20-19+
InChIKeyFLNFGIKCCOPBMZ-FMQUCBEESA-L
MW484.90 g/mol
LogP2.33
Rot. Bonds5

About 4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate

4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate (PubChem CID 20656536) has the molecular formula C17H13ClN4O7S2-2 and a molecular weight of 484.90 g/mol. Its IUPAC name is 4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate.

Molecular Properties

Compound Name4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate
PubChem CID20656536
Molecular FormulaC17H13ClN4O7S2-2
Molecular Weight484.90 g/mol
Exact Mass483.99
IUPAC Name4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate
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)/p-2/b20-19+
InChIKeyFLNFGIKCCOPBMZ-FMQUCBEESA-L
XLogP2.33
TPSA171.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.90
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate?
The IUPAC name of 4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate (CID 20656536) is 4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate.
What is the SMILES notation for 4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate?
The canonical SMILES for 4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate 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-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate?
The InChIKey is FLNFGIKCCOPBMZ-FMQUCBEESA-L. 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)/p-2/b20-19+.
What are the key properties of 4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate?
4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate has a molecular weight of 484.90 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate is sourced from PubChem (CID 20656536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).