5-[(4R)-3-heptadecyl-4-[(4-hydroxy-3-methoxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid

C39H52N4O7S — CID 136815899

IUPAC5-[(4R)-3-heptadecyl-4-[(4-hydroxy-3-methoxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@@H]1/N=N/c1ccc(O)c(OC)c1
InChIInChI=1S/C39H52N4O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-33-38(41-40-30-24-26-34(44)36(28-30)49-2)39(45)43(42-33)31-25-27-35(37(29-31)51(46,47)48)50-32-21-18-17-19-22-32/h17-19,21-22,24-29,38,44H,3-16,20,23H2,1-2H3,(H,46,47,48)/b41-40+/t38-/m1/s1
InChIKeyVRZHKLCTVSWWBG-QYBWLIAMSA-N
MW720.93 g/mol
LogP10.56
Rot. Bonds23

About 5-[(4R)-3-heptadecyl-4-[(4-hydroxy-3-methoxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid

5-[(4R)-3-heptadecyl-4-[(4-hydroxy-3-methoxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid (PubChem CID 136815899) has the molecular formula C39H52N4O7S and a molecular weight of 720.93 g/mol. Its IUPAC name is 5-[(4R)-3-heptadecyl-4-[(4-hydroxy-3-methoxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid.

Molecular Properties

Compound Name5-[(4R)-3-heptadecyl-4-[(4-hydroxy-3-methoxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid
PubChem CID136815899
Molecular FormulaC39H52N4O7S
Molecular Weight720.93 g/mol
Exact Mass720.36
IUPAC Name5-[(4R)-3-heptadecyl-4-[(4-hydroxy-3-methoxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@@H]1/N=N/c1ccc(O)c(OC)c1
InChIInChI=1S/C39H52N4O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-33-38(41-40-30-24-26-34(44)36(28-30)49-2)39(45)43(42-33)31-25-27-35(37(29-31)51(46,47)48)50-32-21-18-17-19-22-32/h17-19,21-22,24-29,38,44H,3-16,20,23H2,1-2H3,(H,46,47,48)/b41-40+/t38-/m1/s1
InChIKeyVRZHKLCTVSWWBG-QYBWLIAMSA-N
XLogP10.56
TPSA150.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.93
LogP ≤ 510.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[(4S)-3-heptadecyl-4-[(2-hydroxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid
CID 136715937
5-[4-[(2-chloro-4-hydroxyphenyl)diazenyl]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid
CID 3089100
5-[5-heptadecyl-4-[(3-hydroxyphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]-2-phenoxybenzenesulfonic acid
CID 136628415
3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid
CID 101294970
2-hydroxy-3-octyl-4-phenoxybenzenesulfonic acid
CID 101293697
4-[(4R)-3-heptyl-4-nitroso-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 95704899
5-(3-acetamido-4-methyl-5-oxo-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid
CID 22976843
4-dodecyl-6-phenoxybenzene-1,3-disulfonic acid
CID 101303508
2-hexyl-5-hydroxy-4-phenoxybenzenesulfonic acid
CID 101291180
5-hydroxy-4-phenoxy-2-undecylbenzenesulfonic acid
CID 101295460
4-hydroxy-2-nonyl-5-phenoxybenzenesulfonic acid
CID 101294163
4-dodecyl-2-hydroxy-5-phenoxybenzenesulfonic acid
CID 101295926

Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-3-heptadecyl-4-[(4-hydroxy-3-methoxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid?
The IUPAC name of 5-[(4R)-3-heptadecyl-4-[(4-hydroxy-3-methoxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid (CID 136815899) is 5-[(4R)-3-heptadecyl-4-[(4-hydroxy-3-methoxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid.
What is the SMILES notation for 5-[(4R)-3-heptadecyl-4-[(4-hydroxy-3-methoxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid?
The canonical SMILES for 5-[(4R)-3-heptadecyl-4-[(4-hydroxy-3-methoxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid is CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@@H]1/N=N/c1ccc(O)c(OC)c1.
What is the InChIKey of 5-[(4R)-3-heptadecyl-4-[(4-hydroxy-3-methoxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid?
The InChIKey is VRZHKLCTVSWWBG-QYBWLIAMSA-N. The full InChI is InChI=1S/C39H52N4O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-33-38(41-40-30-24-26-34(44)36(28-30)49-2)39(45)43(42-33)31-25-27-35(37(29-31)51(46,47)48)50-32-21-18-17-19-22-32/h17-19,21-22,24-29,38,44H,3-16,20,23H2,1-2H3,(H,46,47,48)/b41-40+/t38-/m1/s1.
What are the key properties of 5-[(4R)-3-heptadecyl-4-[(4-hydroxy-3-methoxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid?
5-[(4R)-3-heptadecyl-4-[(4-hydroxy-3-methoxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid has a molecular weight of 720.93 g/mol, XLogP of 10.56, 23 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-3-heptadecyl-4-[(4-hydroxy-3-methoxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid is sourced from PubChem (CID 136815899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).