1,1,1-trifluoro-N-[3-[3-[[2-(3-fluoro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]methanesulfonamide

C24H19F4N5O4S — CID 135922981

About 1,1,1-trifluoro-N-[3-[3-[[2-(3-fluoro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[3-[3-[[2-(3-fluoro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]methanesulfonamide (PubChem CID 135922981) has the molecular formula C24H19F4N5O4S and a molecular weight of 549.51 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[3-[3-[[2-(3-fluoro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-N-[3-[3-[[2-(3-fluoro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]methanesulfonamide
• PubChem CID: 135922981
• Molecular Formula: C24H19F4N5O4S
• Molecular Weight: 549.51 g/mol
• Exact Mass: 549.11
• IUPAC Name: 1,1,1-trifluoro-N-[3-[3-[[2-(3-fluoro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]methanesulfonamide
• SMILES: Cc1ccc(-n2[nH]c(C)c(/N=N/c3cccc(-c4cccc(NS(=O)(=O)C(F)(F)F)c4)c3O)c2=O)cc1F
• InChI: InChI=1S/C24H19F4N5O4S/c1-13-9-10-17(12-19(13)25)33-23(35)21(14(2)31-33)30-29-20-8-4-7-18(22(20)34)15-5-3-6-16(11-15)32-38(36,37)24(26,27)28/h3-12,31-32,34H,1-2H3/b30-29+
• InChIKey: NZLUQIPMEKVHOK-QVIHXGFCSA-N
• XLogP: 5.97
• TPSA: 128.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.51
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'}

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[3-[3-[[2-(3-fluoro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]methanesulfonamide?

The IUPAC name of 1,1,1-trifluoro-N-[3-[3-[[2-(3-fluoro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]methanesulfonamide (CID 135922981) is 1,1,1-trifluoro-N-[3-[3-[[2-(3-fluoro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]methanesulfonamide.

What is the SMILES notation for 1,1,1-trifluoro-N-[3-[3-[[2-(3-fluoro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]methanesulfonamide?

The canonical SMILES for 1,1,1-trifluoro-N-[3-[3-[[2-(3-fluoro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]methanesulfonamide is Cc1ccc(-n2[nH]c(C)c(/N=N/c3cccc(-c4cccc(NS(=O)(=O)C(F)(F)F)c4)c3O)c2=O)cc1F.

What is the InChIKey of 1,1,1-trifluoro-N-[3-[3-[[2-(3-fluoro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]methanesulfonamide?

The InChIKey is NZLUQIPMEKVHOK-QVIHXGFCSA-N. The full InChI is InChI=1S/C24H19F4N5O4S/c1-13-9-10-17(12-19(13)25)33-23(35)21(14(2)31-33)30-29-20-8-4-7-18(22(20)34)15-5-3-6-16(11-15)32-38(36,37)24(26,27)28/h3-12,31-32,34H,1-2H3/b30-29+.

What are the key properties of 1,1,1-trifluoro-N-[3-[3-[[2-(3-fluoro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]methanesulfonamide?

1,1,1-trifluoro-N-[3-[3-[[2-(3-fluoro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]methanesulfonamide has a molecular weight of 549.51 g/mol, XLogP of 5.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-N-[3-[3-[[2-(3-fluoro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 135922981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).