cis-(1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile

C16H11ClF3N5OS — CID 127045915

About cis-(1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile

cis-(1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile (PubChem CID 127045915) has the molecular formula C16H11ClF3N5OS and a molecular weight of 413.81 g/mol. Its IUPAC name is cis-(1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: cis-(1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile
• PubChem CID: 127045915
• Molecular Formula: C16H11ClF3N5OS
• Molecular Weight: 413.81 g/mol
• Exact Mass: 413.03
• IUPAC Name: cis-(1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile
• SMILES: Cc1sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n2c1[C@@H]1C[C@H]1C#N
• InChI: InChI=1S/C16H11ClF3N5OS/c1-7-14(10-2-8(10)5-21)25-13(26)3-9(22-15(25)27-7)6-24-12(17)4-11(23-24)16(18,19)20/h3-4,8,10H,2,6H2,1H3/t8-,10+/m0/s1
• InChIKey: SQALNDKGODGXJT-WCBMZHEXSA-N
• XLogP: 3.61
• TPSA: 75.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.81
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile?

The IUPAC name of cis-(1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile (CID 127045915) is cis-(1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile.

What is the SMILES notation for cis-(1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile?

The canonical SMILES for cis-(1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile is Cc1sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n2c1[C@@H]1C[C@H]1C#N.

What is the InChIKey of cis-(1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile?

The InChIKey is SQALNDKGODGXJT-WCBMZHEXSA-N. The full InChI is InChI=1S/C16H11ClF3N5OS/c1-7-14(10-2-8(10)5-21)25-13(26)3-9(22-15(25)27-7)6-24-12(17)4-11(23-24)16(18,19)20/h3-4,8,10H,2,6H2,1H3/t8-,10+/m0/s1.

What are the key properties of cis-(1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile?

cis-(1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile has a molecular weight of 413.81 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 127045915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).