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

C24H17F6N5O4S — CID 135448306

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

1,1,1-trifluoro-N-[3-[2-hydroxy-3-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]phenyl]methanesulfonamide (PubChem CID 135448306) has the molecular formula C24H17F6N5O4S and a molecular weight of 585.49 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[3-[2-hydroxy-3-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-N-[3-[2-hydroxy-3-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]phenyl]methanesulfonamide
• PubChem CID: 135448306
• Molecular Formula: C24H17F6N5O4S
• Molecular Weight: 585.49 g/mol
• Exact Mass: 585.09
• IUPAC Name: 1,1,1-trifluoro-N-[3-[2-hydroxy-3-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]phenyl]methanesulfonamide
• SMILES: Cc1[nH]n(-c2ccc(C(F)(F)F)cc2)c(=O)c1/N=N/c1cccc(-c2cccc(NS(=O)(=O)C(F)(F)F)c2)c1O
• InChI: InChI=1S/C24H17F6N5O4S/c1-13-20(22(37)35(33-13)17-10-8-15(9-11-17)23(25,26)27)32-31-19-7-3-6-18(21(19)36)14-4-2-5-16(12-14)34-40(38,39)24(28,29)30/h2-12,33-34,36H,1H3/b32-31+
• InChIKey: PNBCUEDYJXILFF-QNEJGDQOSA-N
• XLogP: 6.54
• TPSA: 128.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.49
LogP ≤ 5	6.54
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-[2-hydroxy-3-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]phenyl]methanesulfonamide?

The IUPAC name of 1,1,1-trifluoro-N-[3-[2-hydroxy-3-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]phenyl]methanesulfonamide (CID 135448306) is 1,1,1-trifluoro-N-[3-[2-hydroxy-3-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]phenyl]methanesulfonamide.

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

The canonical SMILES for 1,1,1-trifluoro-N-[3-[2-hydroxy-3-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]phenyl]methanesulfonamide is Cc1[nH]n(-c2ccc(C(F)(F)F)cc2)c(=O)c1/N=N/c1cccc(-c2cccc(NS(=O)(=O)C(F)(F)F)c2)c1O.

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

The InChIKey is PNBCUEDYJXILFF-QNEJGDQOSA-N. The full InChI is InChI=1S/C24H17F6N5O4S/c1-13-20(22(37)35(33-13)17-10-8-15(9-11-17)23(25,26)27)32-31-19-7-3-6-18(21(19)36)14-4-2-5-16(12-14)34-40(38,39)24(28,29)30/h2-12,33-34,36H,1H3/b32-31+.

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

1,1,1-trifluoro-N-[3-[2-hydroxy-3-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]phenyl]methanesulfonamide has a molecular weight of 585.49 g/mol, XLogP of 6.54, 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-[2-hydroxy-3-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 135448306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).