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

C12H4BrClF6N4OS — CID 118010713

IUPAC3-bromo-7-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(Cn2nc(Cl)cc2C(F)(F)F)nc2sc(C(F)(F)F)c(Br)n12
InChIInChI=1S/C12H4BrClF6N4OS/c13-9-8(12(18,19)20)26-10-21-4(1-7(25)24(9)10)3-23-5(11(15,16)17)2-6(14)22-23/h1-2H,3H2
InChIKeyQDDAADPVMUNRDD-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.45
Rot. Bonds2

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

3-bromo-7-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 118010713) has the molecular formula C12H4BrClF6N4OS and a molecular weight of 481.60 g/mol. Its IUPAC name is 3-bromo-7-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-bromo-7-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID118010713
Molecular FormulaC12H4BrClF6N4OS
Molecular Weight481.60 g/mol
Exact Mass479.89
IUPAC Name3-bromo-7-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(Cn2nc(Cl)cc2C(F)(F)F)nc2sc(C(F)(F)F)c(Br)n12
InChIInChI=1S/C12H4BrClF6N4OS/c13-9-8(12(18,19)20)26-10-21-4(1-7(25)24(9)10)3-23-5(11(15,16)17)2-6(14)22-23/h1-2H,3H2
InChIKeyQDDAADPVMUNRDD-UHFFFAOYSA-N
XLogP4.45
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 3-bromo-7-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 118010713) is 3-bromo-7-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 3-bromo-7-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 3-bromo-7-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1cc(Cn2nc(Cl)cc2C(F)(F)F)nc2sc(C(F)(F)F)c(Br)n12.
What is the InChIKey of 3-bromo-7-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is QDDAADPVMUNRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4BrClF6N4OS/c13-9-8(12(18,19)20)26-10-21-4(1-7(25)24(9)10)3-23-5(11(15,16)17)2-6(14)22-23/h1-2H,3H2.
What are the key properties of 3-bromo-7-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
3-bromo-7-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 481.60 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 118010713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).