5-[4-[(2-chloro-4-hydroxyphenyl)diazenyl]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid

C46H56ClN7O8S — CID 3089100

IUPAC5-[4-[(2-chloro-4-hydroxyphenyl)diazenyl]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(NC(=O)NC2=NN(c3ccc(Oc4ccccc4)c(S(=O)(=O)O)c3)C(=O)C2/N=N/c2ccc(O)cc2Cl)cc1
InChIInChI=1S/C46H56ClN7O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-42(56)48-33-23-25-34(26-24-33)49-46(58)50-44-43(52-51-39-29-28-36(55)32-38(39)47)45(57)54(53-44)35-27-30-40(41(31-35)63(59,60)61)62-37-20-17-16-18-21-37/h16-18,20-21,23-32,43,55H,2-15,19,22H2,1H3,(H,48,56)(H,59,60,61)(H2,49,50,53,58)/b52-51+
InChIKeyMXFPQLNPGXORQI-WYYOLBRMSA-N
MW902.52 g/mol
LogP11.92
Rot. Bonds24

About 5-[4-[(2-chloro-4-hydroxyphenyl)diazenyl]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid

5-[4-[(2-chloro-4-hydroxyphenyl)diazenyl]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid (PubChem CID 3089100) has the molecular formula C46H56ClN7O8S and a molecular weight of 902.52 g/mol. Its IUPAC name is 5-[4-[(2-chloro-4-hydroxyphenyl)diazenyl]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid.

Molecular Properties

Compound Name5-[4-[(2-chloro-4-hydroxyphenyl)diazenyl]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid
PubChem CID3089100
Molecular FormulaC46H56ClN7O8S
Molecular Weight902.52 g/mol
Exact Mass901.36
IUPAC Name5-[4-[(2-chloro-4-hydroxyphenyl)diazenyl]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(NC(=O)NC2=NN(c3ccc(Oc4ccccc4)c(S(=O)(=O)O)c3)C(=O)C2/N=N/c2ccc(O)cc2Cl)cc1
InChIInChI=1S/C46H56ClN7O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-42(56)48-33-23-25-34(26-24-33)49-46(58)50-44-43(52-51-39-29-28-36(55)32-38(39)47)45(57)54(53-44)35-27-30-40(41(31-35)63(59,60)61)62-37-20-17-16-18-21-37/h16-18,20-21,23-32,43,55H,2-15,19,22H2,1H3,(H,48,56)(H,59,60,61)(H2,49,50,53,58)/b52-51+
InChIKeyMXFPQLNPGXORQI-WYYOLBRMSA-N
XLogP11.92
TPSA211.45 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.52
LogP ≤ 511.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-[(4E)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)hydrazinylidene]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxopyrazol-1-yl]-2-phenoxybenzenesulfonic acid
CID 135645986
5-[(4R)-3-heptadecyl-4-[(4-hydroxy-3-methoxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid
CID 136815899
5-(3-acetamido-4-methyl-5-oxo-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid
CID 22976843
(Z)-N-[5-oxo-1-(4-phenoxy-3-sulfamoylphenyl)-4H-pyrazol-3-yl]octadec-6-enamide
CID 143086755
5-[5-heptadecyl-4-[(3-hydroxyphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]-2-phenoxybenzenesulfonic acid
CID 136628415
N-(2-phenoxyphenyl)decanamide
CID 4091110
N-(2-chloro-4-hydroxyphenyl)nonanamide
CID 65427497
N-[4-[4-(heptanoylamino)phenoxy]phenyl]heptanamide
CID 3351099
2-methoxy-5-[[(Z)-octadec-9-enoyl]amino]benzenesulfonic acid
CID 141223658
2-(4-dodecylphenoxy)-5-hydroxybenzenesulfonic acid
CID 101296012
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-chloro-4-hydroxyphenyl)diazenyl]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid?
The IUPAC name of 5-[4-[(2-chloro-4-hydroxyphenyl)diazenyl]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid (CID 3089100) is 5-[4-[(2-chloro-4-hydroxyphenyl)diazenyl]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid.
What is the SMILES notation for 5-[4-[(2-chloro-4-hydroxyphenyl)diazenyl]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid?
The canonical SMILES for 5-[4-[(2-chloro-4-hydroxyphenyl)diazenyl]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid is CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(NC(=O)NC2=NN(c3ccc(Oc4ccccc4)c(S(=O)(=O)O)c3)C(=O)C2/N=N/c2ccc(O)cc2Cl)cc1.
What is the InChIKey of 5-[4-[(2-chloro-4-hydroxyphenyl)diazenyl]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid?
The InChIKey is MXFPQLNPGXORQI-WYYOLBRMSA-N. The full InChI is InChI=1S/C46H56ClN7O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-42(56)48-33-23-25-34(26-24-33)49-46(58)50-44-43(52-51-39-29-28-36(55)32-38(39)47)45(57)54(53-44)35-27-30-40(41(31-35)63(59,60)61)62-37-20-17-16-18-21-37/h16-18,20-21,23-32,43,55H,2-15,19,22H2,1H3,(H,48,56)(H,59,60,61)(H2,49,50,53,58)/b52-51+.
What are the key properties of 5-[4-[(2-chloro-4-hydroxyphenyl)diazenyl]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid?
5-[4-[(2-chloro-4-hydroxyphenyl)diazenyl]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid has a molecular weight of 902.52 g/mol, XLogP of 11.92, 24 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-chloro-4-hydroxyphenyl)diazenyl]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid is sourced from PubChem (CID 3089100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).