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

C22H18FN3O2S — CID 143204661

IUPAC2-[3-ethynyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one
SMILESC#Cc1nn(-c2ccc(F)cc2)cc1C1SCC(=O)N1CCc1ccc(O)cc1
InChIInChI=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
InChIKeyORAARKSLYHIJQK-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.52
Rot. Bonds5

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 Name2-[3-ethynyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one
PubChem CID143204661
Molecular FormulaC22H18FN3O2S
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC Name2-[3-ethynyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one
SMILESC#Cc1nn(-c2ccc(F)cc2)cc1C1SCC(=O)N1CCc1ccc(O)cc1
InChIInChI=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
InChIKeyORAARKSLYHIJQK-UHFFFAOYSA-N
XLogP3.52
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).