3-[4-[[3-[2-(2-fluoro-3-methylphenyl)ethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid

C26H23FN4O4 — CID 136595978

About 3-[4-[[3-[2-(2-fluoro-3-methylphenyl)ethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid

3-[4-[[3-[2-(2-fluoro-3-methylphenyl)ethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid (PubChem CID 136595978) has the molecular formula C26H23FN4O4 and a molecular weight of 474.49 g/mol. Its IUPAC name is 3-[4-[[3-[2-(2-fluoro-3-methylphenyl)ethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[4-[[3-[2-(2-fluoro-3-methylphenyl)ethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
• PubChem CID: 136595978
• Molecular Formula: C26H23FN4O4
• Molecular Weight: 474.49 g/mol
• Exact Mass: 474.17
• IUPAC Name: 3-[4-[[3-[2-(2-fluoro-3-methylphenyl)ethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
• SMILES: Cc1cccc(CCc2cccc(/N=N/c3c(C)[nH]n(-c4cccc(C(=O)O)c4)c3=O)c2O)c1F
• InChI: InChI=1S/C26H23FN4O4/c1-15-6-3-7-17(22(15)27)12-13-18-8-5-11-21(24(18)32)28-29-23-16(2)30-31(25(23)33)20-10-4-9-19(14-20)26(34)35/h3-11,14,30,32H,12-13H2,1-2H3,(H,34,35)/b29-28+
• InChIKey: STCPKUMMMGUIGH-ZQHSETAFSA-N
• XLogP: 5.53
• TPSA: 120.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.49
LogP ≤ 5	5.53
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-[4-[[3-[2-(2-fluoro-3-methylphenyl)ethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?

The IUPAC name of 3-[4-[[3-[2-(2-fluoro-3-methylphenyl)ethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid (CID 136595978) is 3-[4-[[3-[2-(2-fluoro-3-methylphenyl)ethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid.

What is the SMILES notation for 3-[4-[[3-[2-(2-fluoro-3-methylphenyl)ethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?

The canonical SMILES for 3-[4-[[3-[2-(2-fluoro-3-methylphenyl)ethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid is Cc1cccc(CCc2cccc(/N=N/c3c(C)[nH]n(-c4cccc(C(=O)O)c4)c3=O)c2O)c1F.

What is the InChIKey of 3-[4-[[3-[2-(2-fluoro-3-methylphenyl)ethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?

The InChIKey is STCPKUMMMGUIGH-ZQHSETAFSA-N. The full InChI is InChI=1S/C26H23FN4O4/c1-15-6-3-7-17(22(15)27)12-13-18-8-5-11-21(24(18)32)28-29-23-16(2)30-31(25(23)33)20-10-4-9-19(14-20)26(34)35/h3-11,14,30,32H,12-13H2,1-2H3,(H,34,35)/b29-28+.

What are the key properties of 3-[4-[[3-[2-(2-fluoro-3-methylphenyl)ethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?

3-[4-[[3-[2-(2-fluoro-3-methylphenyl)ethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid has a molecular weight of 474.49 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3-[2-(2-fluoro-3-methylphenyl)ethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid is sourced from PubChem (CID 136595978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).