ethyl 1-[[4-[3-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate

C24H17F3N4O2S — CID 66939083

About ethyl 1-[[4-[3-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate

ethyl 1-[[4-[3-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate (PubChem CID 66939083) has the molecular formula C24H17F3N4O2S and a molecular weight of 482.49 g/mol. Its IUPAC name is ethyl 1-[[4-[3-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[4-[3-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
• PubChem CID: 66939083
• Molecular Formula: C24H17F3N4O2S
• Molecular Weight: 482.49 g/mol
• Exact Mass: 482.10
• IUPAC Name: ethyl 1-[[4-[3-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(Cc2nc(-c3cc(C#Cc4cccnc4)cc(C(F)(F)F)c3)cs2)c1
• InChI: InChI=1S/C24H17F3N4O2S/c1-2-33-23(32)19-12-29-31(13-19)14-22-30-21(15-34-22)18-8-17(9-20(10-18)24(25,26)27)6-5-16-4-3-7-28-11-16/h3-4,7-13,15H,2,14H2,1H3
• InChIKey: RSNLAVKIPQTOER-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 69.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.49
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[3-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate?

The IUPAC name of ethyl 1-[[4-[3-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate (CID 66939083) is ethyl 1-[[4-[3-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 1-[[4-[3-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate?

The canonical SMILES for ethyl 1-[[4-[3-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2nc(-c3cc(C#Cc4cccnc4)cc(C(F)(F)F)c3)cs2)c1.

What is the InChIKey of ethyl 1-[[4-[3-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate?

The InChIKey is RSNLAVKIPQTOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O2S/c1-2-33-23(32)19-12-29-31(13-19)14-22-30-21(15-34-22)18-8-17(9-20(10-18)24(25,26)27)6-5-16-4-3-7-28-11-16/h3-4,7-13,15H,2,14H2,1H3.

What are the key properties of ethyl 1-[[4-[3-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate?

ethyl 1-[[4-[3-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate has a molecular weight of 482.49 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[4-[3-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 66939083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).