4-[[2-(3,4-dimethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid

C27H22N4O5S — CID 135404155

About 4-[[2-(3,4-dimethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid

4-[[2-(3,4-dimethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid (PubChem CID 135404155) has the molecular formula C27H22N4O5S and a molecular weight of 514.56 g/mol. Its IUPAC name is 4-[[2-(3,4-dimethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[[2-(3,4-dimethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid
• PubChem CID: 135404155
• Molecular Formula: C27H22N4O5S
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.13
• IUPAC Name: 4-[[2-(3,4-dimethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid
• SMILES: Cc1ccc(-n2[nH]c(-c3ccccc3)c(/N=N/c3c(O)cc(S(=O)(=O)O)c4ccccc34)c2=O)cc1C
• InChI: InChI=1S/C27H22N4O5S/c1-16-12-13-19(14-17(16)2)31-27(33)26(24(30-31)18-8-4-3-5-9-18)29-28-25-21-11-7-6-10-20(21)23(15-22(25)32)37(34,35)36/h3-15,30,32H,1-2H3,(H,34,35,36)/b29-28+
• InChIKey: CBQIATZZIJUXJE-ZQHSETAFSA-N
• XLogP: 5.97
• TPSA: 137.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-dimethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid?

The IUPAC name of 4-[[2-(3,4-dimethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid (CID 135404155) is 4-[[2-(3,4-dimethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid.

What is the SMILES notation for 4-[[2-(3,4-dimethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid?

The canonical SMILES for 4-[[2-(3,4-dimethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid is Cc1ccc(-n2[nH]c(-c3ccccc3)c(/N=N/c3c(O)cc(S(=O)(=O)O)c4ccccc34)c2=O)cc1C.

What is the InChIKey of 4-[[2-(3,4-dimethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid?

The InChIKey is CBQIATZZIJUXJE-ZQHSETAFSA-N. The full InChI is InChI=1S/C27H22N4O5S/c1-16-12-13-19(14-17(16)2)31-27(33)26(24(30-31)18-8-4-3-5-9-18)29-28-25-21-11-7-6-10-20(21)23(15-22(25)32)37(34,35)36/h3-15,30,32H,1-2H3,(H,34,35,36)/b29-28+.

What are the key properties of 4-[[2-(3,4-dimethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid?

4-[[2-(3,4-dimethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid has a molecular weight of 514.56 g/mol, XLogP of 5.97, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(3,4-dimethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 135404155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).