5-[(4S)-3-heptadecyl-4-[(2-hydroxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid

C38H50N4O6S — CID 136715937

IUPAC5-[(4S)-3-heptadecyl-4-[(2-hydroxyphenyl)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/c1ccccc1O
InChIInChI=1S/C38H50N4O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-33-37(40-39-32-24-20-21-26-34(32)43)38(44)42(41-33)30-27-28-35(36(29-30)49(45,46)47)48-31-22-17-16-18-23-31/h16-18,20-24,26-29,37,43H,2-15,19,25H2,1H3,(H,45,46,47)/b40-39+/t37-/m0/s1
InChIKeyILDRBWILVNXPIH-DUUIQBMXSA-N
MW690.91 g/mol
LogP10.55
Rot. Bonds22

About 5-[(4S)-3-heptadecyl-4-[(2-hydroxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid

5-[(4S)-3-heptadecyl-4-[(2-hydroxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid (PubChem CID 136715937) has the molecular formula C38H50N4O6S and a molecular weight of 690.91 g/mol. Its IUPAC name is 5-[(4S)-3-heptadecyl-4-[(2-hydroxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid.

Molecular Properties

Compound Name5-[(4S)-3-heptadecyl-4-[(2-hydroxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid
PubChem CID136715937
Molecular FormulaC38H50N4O6S
Molecular Weight690.91 g/mol
Exact Mass690.35
IUPAC Name5-[(4S)-3-heptadecyl-4-[(2-hydroxyphenyl)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/c1ccccc1O
InChIInChI=1S/C38H50N4O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-33-37(40-39-32-24-20-21-26-34(32)43)38(44)42(41-33)30-27-28-35(36(29-30)49(45,46)47)48-31-22-17-16-18-23-31/h16-18,20-24,26-29,37,43H,2-15,19,25H2,1H3,(H,45,46,47)/b40-39+/t37-/m0/s1
InChIKeyILDRBWILVNXPIH-DUUIQBMXSA-N
XLogP10.55
TPSA141.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.91
LogP ≤ 510.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(4R)-3-heptadecyl-4-[(4-hydroxy-3-methoxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid
CID 136815899
5-[4-[(2-chloro-4-hydroxyphenyl)diazenyl]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid
CID 3089100
4-[(4R)-3-heptyl-4-nitroso-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 95704899
5-[5-heptadecyl-4-[(3-hydroxyphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]-2-phenoxybenzenesulfonic acid
CID 136628415
5-(3-acetamido-4-methyl-5-oxo-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid
CID 22976843
2-hydroxy-3-octyl-4-phenoxybenzenesulfonic acid
CID 101293697
3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid
CID 101294970
4-dodecyl-6-phenoxybenzene-1,3-disulfonic acid
CID 101303508
4-hydroxy-2-nonyl-5-phenoxybenzenesulfonic acid
CID 101294163
2-hexyl-5-hydroxy-4-phenoxybenzenesulfonic acid
CID 101291180
5-hydroxy-4-phenoxy-2-undecylbenzenesulfonic acid
CID 101295460
4-dodecyl-2-hydroxy-5-phenoxybenzenesulfonic acid
CID 101295926

Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-3-heptadecyl-4-[(2-hydroxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid?
The IUPAC name of 5-[(4S)-3-heptadecyl-4-[(2-hydroxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid (CID 136715937) is 5-[(4S)-3-heptadecyl-4-[(2-hydroxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid.
What is the SMILES notation for 5-[(4S)-3-heptadecyl-4-[(2-hydroxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid?
The canonical SMILES for 5-[(4S)-3-heptadecyl-4-[(2-hydroxyphenyl)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/c1ccccc1O.
What is the InChIKey of 5-[(4S)-3-heptadecyl-4-[(2-hydroxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid?
The InChIKey is ILDRBWILVNXPIH-DUUIQBMXSA-N. The full InChI is InChI=1S/C38H50N4O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-33-37(40-39-32-24-20-21-26-34(32)43)38(44)42(41-33)30-27-28-35(36(29-30)49(45,46)47)48-31-22-17-16-18-23-31/h16-18,20-24,26-29,37,43H,2-15,19,25H2,1H3,(H,45,46,47)/b40-39+/t37-/m0/s1.
What are the key properties of 5-[(4S)-3-heptadecyl-4-[(2-hydroxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid?
5-[(4S)-3-heptadecyl-4-[(2-hydroxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid has a molecular weight of 690.91 g/mol, XLogP of 10.55, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-3-heptadecyl-4-[(2-hydroxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid is sourced from PubChem (CID 136715937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).