4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]diazenyl]benzenesulfonic acid

C21H16ClN5O3S — CID 137086530

IUPAC4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]diazenyl]benzenesulfonic acid
SMILESNc1c(/N=N/c2ccc(S(=O)(=O)O)cc2)c(-c2ccc(Cl)cc2)nn1-c1ccccc1
InChIInChI=1S/C21H16ClN5O3S/c22-15-8-6-14(7-9-15)19-20(21(23)27(26-19)17-4-2-1-3-5-17)25-24-16-10-12-18(13-11-16)31(28,29)30/h1-13H,23H2,(H,28,29,30)/b25-24+
InChIKeyQEHYCQIEWZKDCK-OCOZRVBESA-N
MW453.91 g/mol
LogP5.44
Rot. Bonds5

About 4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]diazenyl]benzenesulfonic acid

4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]diazenyl]benzenesulfonic acid (PubChem CID 137086530) has the molecular formula C21H16ClN5O3S and a molecular weight of 453.91 g/mol. Its IUPAC name is 4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]diazenyl]benzenesulfonic acid
PubChem CID137086530
Molecular FormulaC21H16ClN5O3S
Molecular Weight453.91 g/mol
Exact Mass453.07
IUPAC Name4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]diazenyl]benzenesulfonic acid
SMILESNc1c(/N=N/c2ccc(S(=O)(=O)O)cc2)c(-c2ccc(Cl)cc2)nn1-c1ccccc1
InChIInChI=1S/C21H16ClN5O3S/c22-15-8-6-14(7-9-15)19-20(21(23)27(26-19)17-4-2-1-3-5-17)25-24-16-10-12-18(13-11-16)31(28,29)30/h1-13H,23H2,(H,28,29,30)/b25-24+
InChIKeyQEHYCQIEWZKDCK-OCOZRVBESA-N
XLogP5.44
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.91
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

4-[[3-(4-chlorophenyl)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-phenylpyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 137086538
4-[(2,4-diamino-5-methyl-3-phenyldiazenylphenyl)diazenyl]benzenesulfonic acid
CID 3019547
5-amino-N-[4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]phenyl]-3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxamide
CID 139225071
benzene;4-chlorobenzenesulfonic acid
CID 159988924
4-[[3,5-diamino-1-(4-sulfamoylphenyl)pyrazol-4-yl]diazenyl]benzenesulfonamide
CID 171344571
4-(5-amino-4-methyl-1-phenylpyrazol-3-yl)benzoic acid
CID 145013429
5-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-diphenylpyrazole
CID 15359150
4-chlorobenzenesulfonic acid;hydrazine
CID 157127100
[4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-2,5-dichlorophenyl]methanesulfonic acid
CID 157273292
2-[[5-amino-3-methyl-1-(3-sulfophenyl)pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 136795257
3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-amine
CID 54227856
4-methyl-1,3-diphenylpyrazol-5-amine
CID 43336769

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]diazenyl]benzenesulfonic acid (CID 137086530) is 4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]diazenyl]benzenesulfonic acid is Nc1c(/N=N/c2ccc(S(=O)(=O)O)cc2)c(-c2ccc(Cl)cc2)nn1-c1ccccc1.
What is the InChIKey of 4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]diazenyl]benzenesulfonic acid?
The InChIKey is QEHYCQIEWZKDCK-OCOZRVBESA-N. The full InChI is InChI=1S/C21H16ClN5O3S/c22-15-8-6-14(7-9-15)19-20(21(23)27(26-19)17-4-2-1-3-5-17)25-24-16-10-12-18(13-11-16)31(28,29)30/h1-13H,23H2,(H,28,29,30)/b25-24+.
What are the key properties of 4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]diazenyl]benzenesulfonic acid?
4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]diazenyl]benzenesulfonic acid has a molecular weight of 453.91 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 137086530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).