2-[3-ethynyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one

C22H18FN3O2S — CID 143204661

About 2-[3-ethynyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one

2-[3-ethynyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one (PubChem CID 143204661) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[3-ethynyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[3-ethynyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one
• PubChem CID: 143204661
• Molecular Formula: C22H18FN3O2S
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.11
• IUPAC Name: 2-[3-ethynyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one
• SMILES: C#Cc1nn(-c2ccc(F)cc2)cc1C1SCC(=O)N1CCc1ccc(O)cc1
• InChI: InChI=1S/C22H18FN3O2S/c1-2-20-19(13-26(24-20)17-7-5-16(23)6-8-17)22-25(21(28)14-29-22)12-11-15-3-9-18(27)10-4-15/h1,3-10,13,22,27H,11-12,14H2
• InChIKey: ORAARKSLYHIJQK-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethynyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one?

The IUPAC name of 2-[3-ethynyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one (CID 143204661) is 2-[3-ethynyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-[3-ethynyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one?

The canonical SMILES for 2-[3-ethynyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one is C#Cc1nn(-c2ccc(F)cc2)cc1C1SCC(=O)N1CCc1ccc(O)cc1.

What is the InChIKey of 2-[3-ethynyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one?

The InChIKey is ORAARKSLYHIJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S/c1-2-20-19(13-26(24-20)17-7-5-16(23)6-8-17)22-25(21(28)14-29-22)12-11-15-3-9-18(27)10-4-15/h1,3-10,13,22,27H,11-12,14H2.

What are the key properties of 2-[3-ethynyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one?

2-[3-ethynyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one has a molecular weight of 407.47 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-ethynyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 143204661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).