2-[7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carboxylic acid

C18H17F3N4O3S — CID 118010337

About 2-[7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carboxylic acid

2-[7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carboxylic acid (PubChem CID 118010337) has the molecular formula C18H17F3N4O3S and a molecular weight of 426.42 g/mol. Its IUPAC name is 2-[7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 118010337
• Molecular Formula: C18H17F3N4O3S
• Molecular Weight: 426.42 g/mol
• Exact Mass: 426.10
• IUPAC Name: 2-[7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carboxylic acid
• SMILES: CCc1cc(C(F)(F)F)nn1Cc1cc(=O)n2c(C3CC3C(=O)O)c(C)sc2n1
• InChI: InChI=1S/C18H17F3N4O3S/c1-3-10-5-13(18(19,20)21)23-24(10)7-9-4-14(26)25-15(8(2)29-17(25)22-9)11-6-12(11)16(27)28/h4-5,11-12H,3,6-7H2,1-2H3,(H,27,28)
• InChIKey: RXOSASDXKVDFLL-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 89.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.42
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 2-[7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carboxylic acid (CID 118010337) is 2-[7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 2-[7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 2-[7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carboxylic acid is CCc1cc(C(F)(F)F)nn1Cc1cc(=O)n2c(C3CC3C(=O)O)c(C)sc2n1.

What is the InChIKey of 2-[7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carboxylic acid?

The InChIKey is RXOSASDXKVDFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3S/c1-3-10-5-13(18(19,20)21)23-24(10)7-9-4-14(26)25-15(8(2)29-17(25)22-9)11-6-12(11)16(27)28/h4-5,11-12H,3,6-7H2,1-2H3,(H,27,28).

What are the key properties of 2-[7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carboxylic acid?

2-[7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carboxylic acid has a molecular weight of 426.42 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118010337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).