3-hydroxy-4-[[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid

C21H15F3N4O5S — CID 135484044

About 3-hydroxy-4-[[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid

3-hydroxy-4-[[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 135484044) has the molecular formula C21H15F3N4O5S and a molecular weight of 492.44 g/mol. Its IUPAC name is 3-hydroxy-4-[[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-hydroxy-4-[[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid
• PubChem CID: 135484044
• Molecular Formula: C21H15F3N4O5S
• Molecular Weight: 492.44 g/mol
• Exact Mass: 492.07
• IUPAC Name: 3-hydroxy-4-[[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid
• SMILES: Cc1[nH]n(-c2cccc(C(F)(F)F)c2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12
• InChI: InChI=1S/C21H15F3N4O5S/c1-11-18(20(30)28(27-11)13-6-4-5-12(9-13)21(22,23)24)25-26-19-15-8-3-2-7-14(15)17(10-16(19)29)34(31,32)33/h2-10,27,29H,1H3,(H,31,32,33)/b26-25+
• InChIKey: FFAVEPICBVBNIY-OCEACIFDSA-N
• XLogP: 5.01
• TPSA: 137.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.44
LogP ≤ 5	5.01
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 3-hydroxy-4-[[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid?

The IUPAC name of 3-hydroxy-4-[[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid (CID 135484044) is 3-hydroxy-4-[[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid.

What is the SMILES notation for 3-hydroxy-4-[[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid?

The canonical SMILES for 3-hydroxy-4-[[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid is Cc1[nH]n(-c2cccc(C(F)(F)F)c2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12.

What is the InChIKey of 3-hydroxy-4-[[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid?

The InChIKey is FFAVEPICBVBNIY-OCEACIFDSA-N. The full InChI is InChI=1S/C21H15F3N4O5S/c1-11-18(20(30)28(27-11)13-6-4-5-12(9-13)21(22,23)24)25-26-19-15-8-3-2-7-14(15)17(10-16(19)29)34(31,32)33/h2-10,27,29H,1H3,(H,31,32,33)/b26-25+.

What are the key properties of 3-hydroxy-4-[[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid?

3-hydroxy-4-[[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 492.44 g/mol, XLogP of 5.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-4-[[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 135484044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).