7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C16H14ClF3N4O2S — CID 127045913

About 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 127045913) has the molecular formula C16H14ClF3N4O2S and a molecular weight of 418.83 g/mol. Its IUPAC name is 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

• Compound Name: 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• PubChem CID: 127045913
• Molecular Formula: C16H14ClF3N4O2S
• Molecular Weight: 418.83 g/mol
• Exact Mass: 418.05
• IUPAC Name: 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• SMILES: Cc1sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n2c1[C@@H]1C[C@H]1CO
• InChI: InChI=1S/C16H14ClF3N4O2S/c1-7-14(10-2-8(10)6-25)24-13(26)3-9(21-15(24)27-7)5-23-12(17)4-11(22-23)16(18,19)20/h3-4,8,10,25H,2,5-6H2,1H3/t8-,10+/m0/s1
• InChIKey: BEMABQWYNJVTRG-WCBMZHEXSA-N
• XLogP: 3.08
• TPSA: 72.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.83
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

The IUPAC name of 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 127045913) is 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

What is the SMILES notation for 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

The canonical SMILES for 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n2c1[C@@H]1C[C@H]1CO.

What is the InChIKey of 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

The InChIKey is BEMABQWYNJVTRG-WCBMZHEXSA-N. The full InChI is InChI=1S/C16H14ClF3N4O2S/c1-7-14(10-2-8(10)6-25)24-13(26)3-9(21-15(24)27-7)5-23-12(17)4-11(22-23)16(18,19)20/h3-4,8,10,25H,2,5-6H2,1H3/t8-,10+/m0/s1.

What are the key properties of 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 418.83 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 127045913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).