2-methyl-5-oxo-7-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile

C13H8F3N5OS — CID 118010758

IUPAC2-methyl-5-oxo-7-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile
SMILESCc1sc2nc(Cn3ccc(C(F)(F)F)n3)cc(=O)n2c1C#N
InChIInChI=1S/C13H8F3N5OS/c1-7-9(5-17)21-11(22)4-8(18-12(21)23-7)6-20-3-2-10(19-20)13(14,15)16/h2-4H,6H2,1H3
InChIKeyYRNCBMOBZWNUTK-UHFFFAOYSA-N
MW339.30 g/mol
LogP2.20
Rot. Bonds2

About 2-methyl-5-oxo-7-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile

2-methyl-5-oxo-7-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile (PubChem CID 118010758) has the molecular formula C13H8F3N5OS and a molecular weight of 339.30 g/mol. Its IUPAC name is 2-methyl-5-oxo-7-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name2-methyl-5-oxo-7-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile
PubChem CID118010758
Molecular FormulaC13H8F3N5OS
Molecular Weight339.30 g/mol
Exact Mass339.04
IUPAC Name2-methyl-5-oxo-7-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile
SMILESCc1sc2nc(Cn3ccc(C(F)(F)F)n3)cc(=O)n2c1C#N
InChIInChI=1S/C13H8F3N5OS/c1-7-9(5-17)21-11(22)4-8(18-12(21)23-7)6-20-3-2-10(19-20)13(14,15)16/h2-4H,6H2,1H3
InChIKeyYRNCBMOBZWNUTK-UHFFFAOYSA-N
XLogP2.20
TPSA75.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-oxo-7-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile?
The IUPAC name of 2-methyl-5-oxo-7-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile (CID 118010758) is 2-methyl-5-oxo-7-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 2-methyl-5-oxo-7-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 2-methyl-5-oxo-7-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile is Cc1sc2nc(Cn3ccc(C(F)(F)F)n3)cc(=O)n2c1C#N.
What is the InChIKey of 2-methyl-5-oxo-7-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile?
The InChIKey is YRNCBMOBZWNUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N5OS/c1-7-9(5-17)21-11(22)4-8(18-12(21)23-7)6-20-3-2-10(19-20)13(14,15)16/h2-4H,6H2,1H3.
What are the key properties of 2-methyl-5-oxo-7-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile?
2-methyl-5-oxo-7-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile has a molecular weight of 339.30 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-oxo-7-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 118010758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).