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

C22H17F3N4O2S — CID 70794101

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

ethyl 1-[[4-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate (PubChem CID 70794101) has the molecular formula C22H17F3N4O2S and a molecular weight of 458.47 g/mol. Its IUPAC name is ethyl 1-[[4-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[4-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
• PubChem CID: 70794101
• Molecular Formula: C22H17F3N4O2S
• Molecular Weight: 458.47 g/mol
• Exact Mass: 458.10
• IUPAC Name: ethyl 1-[[4-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(Cc2nc(-c3cc(-c4cccnc4)cc(C(F)(F)F)c3)cs2)c1
• InChI: InChI=1S/C22H17F3N4O2S/c1-2-31-21(30)17-10-27-29(11-17)12-20-28-19(13-32-20)16-6-15(14-4-3-5-26-9-14)7-18(8-16)22(23,24)25/h3-11,13H,2,12H2,1H3
• InChIKey: LIQFSWVKSGQPHE-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 69.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.47
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[[4-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate (CID 70794101) is ethyl 1-[[4-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate.

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

The canonical SMILES for ethyl 1-[[4-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2nc(-c3cc(-c4cccnc4)cc(C(F)(F)F)c3)cs2)c1.

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

The InChIKey is LIQFSWVKSGQPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2S/c1-2-31-21(30)17-10-27-29(11-17)12-20-28-19(13-32-20)16-6-15(14-4-3-5-26-9-14)7-18(8-16)22(23,24)25/h3-11,13H,2,12H2,1H3.

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

ethyl 1-[[4-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate has a molecular weight of 458.47 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[4-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 70794101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).