2-[2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C27H21F3N4O3S — CID 50741171

About 2-[2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 50741171) has the molecular formula C27H21F3N4O3S and a molecular weight of 538.55 g/mol. Its IUPAC name is 2-[2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 50741171
• Molecular Formula: C27H21F3N4O3S
• Molecular Weight: 538.55 g/mol
• Exact Mass: 538.13
• IUPAC Name: 2-[2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
• SMILES: O=C(CC1SC(N2N=C(c3ccccc3)CC2c2ccccc2O)=NC1=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C27H21F3N4O3S/c28-27(29,30)18-11-5-6-12-19(18)31-24(36)15-23-25(37)32-26(38-23)34-21(17-10-4-7-13-22(17)35)14-20(33-34)16-8-2-1-3-9-16/h1-13,21,23,35H,14-15H2,(H,31,36)
• InChIKey: LNXNJSODFWEJHY-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 94.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.55
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 50741171) is 2-[2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CC1SC(N2N=C(c3ccccc3)CC2c2ccccc2O)=NC1=O)Nc1ccccc1C(F)(F)F.

What is the InChIKey of 2-[2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The InChIKey is LNXNJSODFWEJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O3S/c28-27(29,30)18-11-5-6-12-19(18)31-24(36)15-23-25(37)32-26(38-23)34-21(17-10-4-7-13-22(17)35)14-20(33-34)16-8-2-1-3-9-16/h1-13,21,23,35H,14-15H2,(H,31,36).

What are the key properties of 2-[2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

2-[2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 538.55 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 50741171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).