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

C16H11ClF6N4O2S — CID 127045914

About 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-(trifluoromethyl)-[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-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 127045914) has the molecular formula C16H11ClF6N4O2S and a molecular weight of 472.80 g/mol. Its IUPAC name is 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-(trifluoromethyl)-[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-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• PubChem CID: 127045914
• Molecular Formula: C16H11ClF6N4O2S
• Molecular Weight: 472.80 g/mol
• Exact Mass: 472.02
• IUPAC Name: 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• SMILES: O=c1cc(Cn2nc(C(F)(F)F)cc2Cl)nc2sc(C(F)(F)F)c([C@@H]3C[C@H]3CO)n12
• InChI: InChI=1S/C16H11ClF6N4O2S/c17-10-3-9(15(18,19)20)25-26(10)4-7-2-11(29)27-12(8-1-6(8)5-28)13(16(21,22)23)30-14(27)24-7/h2-3,6,8,28H,1,4-5H2/t6-,8+/m0/s1
• InChIKey: KGPOTSSQCVGUOP-POYBYMJQSA-N
• XLogP: 3.79
• TPSA: 72.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.80
LogP ≤ 5	3.79
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-(trifluoromethyl)-[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-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 127045914) is 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-(trifluoromethyl)-[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-(trifluoromethyl)-[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-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1cc(Cn2nc(C(F)(F)F)cc2Cl)nc2sc(C(F)(F)F)c([C@@H]3C[C@H]3CO)n12.

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

The InChIKey is KGPOTSSQCVGUOP-POYBYMJQSA-N. The full InChI is InChI=1S/C16H11ClF6N4O2S/c17-10-3-9(15(18,19)20)25-26(10)4-7-2-11(29)27-12(8-1-6(8)5-28)13(16(21,22)23)30-14(27)24-7/h2-3,6,8,28H,1,4-5H2/t6-,8+/m0/s1.

What are the key properties of 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-(trifluoromethyl)-[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-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 472.80 g/mol, XLogP of 3.79, 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-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 127045914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).