3-[3-[[2-(3,4-dimethylphenyl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid

C25H19F3N4O4 — CID 135922983

About 3-[3-[[2-(3,4-dimethylphenyl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid

3-[3-[[2-(3,4-dimethylphenyl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid (PubChem CID 135922983) has the molecular formula C25H19F3N4O4 and a molecular weight of 496.45 g/mol. Its IUPAC name is 3-[3-[[2-(3,4-dimethylphenyl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[[2-(3,4-dimethylphenyl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
• PubChem CID: 135922983
• Molecular Formula: C25H19F3N4O4
• Molecular Weight: 496.45 g/mol
• Exact Mass: 496.14
• IUPAC Name: 3-[3-[[2-(3,4-dimethylphenyl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
• SMILES: Cc1ccc(-n2[nH]c(C(F)(F)F)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c2=O)cc1C
• InChI: InChI=1S/C25H19F3N4O4/c1-13-9-10-17(11-14(13)2)32-23(34)20(22(31-32)25(26,27)28)30-29-19-8-4-7-18(21(19)33)15-5-3-6-16(12-15)24(35)36/h3-12,31,33H,1-2H3,(H,35,36)/b30-29+
• InChIKey: QFZAZWBSEVQFFA-QVIHXGFCSA-N
• XLogP: 6.29
• TPSA: 120.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.45
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[3-[[2-(3,4-dimethylphenyl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid (CID 135922983) is 3-[3-[[2-(3,4-dimethylphenyl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid.

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

The canonical SMILES for 3-[3-[[2-(3,4-dimethylphenyl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid is Cc1ccc(-n2[nH]c(C(F)(F)F)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c2=O)cc1C.

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

The InChIKey is QFZAZWBSEVQFFA-QVIHXGFCSA-N. The full InChI is InChI=1S/C25H19F3N4O4/c1-13-9-10-17(11-14(13)2)32-23(34)20(22(31-32)25(26,27)28)30-29-19-8-4-7-18(21(19)33)15-5-3-6-16(12-15)24(35)36/h3-12,31,33H,1-2H3,(H,35,36)/b30-29+.

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

3-[3-[[2-(3,4-dimethylphenyl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid has a molecular weight of 496.45 g/mol, XLogP of 6.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-(3,4-dimethylphenyl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid is sourced from PubChem (CID 135922983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).