3-bromo-2-methyl-7-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C12H8BrF3N4OS — CID 118010440

IUPAC3-bromo-2-methyl-7-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1sc2nc(Cn3ccc(C(F)(F)F)n3)cc(=O)n2c1Br
InChIInChI=1S/C12H8BrF3N4OS/c1-6-10(13)20-9(21)4-7(17-11(20)22-6)5-19-3-2-8(18-19)12(14,15)16/h2-4H,5H2,1H3
InChIKeyMCXNJUQTWJTSSF-UHFFFAOYSA-N
MW393.19 g/mol
LogP3.09
Rot. Bonds2

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

3-bromo-2-methyl-7-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 118010440) has the molecular formula C12H8BrF3N4OS and a molecular weight of 393.19 g/mol. Its IUPAC name is 3-bromo-2-methyl-7-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-bromo-2-methyl-7-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID118010440
Molecular FormulaC12H8BrF3N4OS
Molecular Weight393.19 g/mol
Exact Mass391.96
IUPAC Name3-bromo-2-methyl-7-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1sc2nc(Cn3ccc(C(F)(F)F)n3)cc(=O)n2c1Br
InChIInChI=1S/C12H8BrF3N4OS/c1-6-10(13)20-9(21)4-7(17-11(20)22-6)5-19-3-2-8(18-19)12(14,15)16/h2-4H,5H2,1H3
InChIKeyMCXNJUQTWJTSSF-UHFFFAOYSA-N
XLogP3.09
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.19
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-7-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 3-bromo-2-methyl-7-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 118010440) is 3-bromo-2-methyl-7-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 3-bromo-2-methyl-7-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 3-bromo-2-methyl-7-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1sc2nc(Cn3ccc(C(F)(F)F)n3)cc(=O)n2c1Br.
What is the InChIKey of 3-bromo-2-methyl-7-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is MCXNJUQTWJTSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N4OS/c1-6-10(13)20-9(21)4-7(17-11(20)22-6)5-19-3-2-8(18-19)12(14,15)16/h2-4H,5H2,1H3.
What are the key properties of 3-bromo-2-methyl-7-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
3-bromo-2-methyl-7-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 393.19 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-7-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 118010440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).