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

C14H12BrF3N4OS — CID 118010685

IUPAC3-bromo-7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(C(F)(F)F)nn1Cc1cc(=O)n2c(Br)c(C)sc2n1
InChIInChI=1S/C14H12BrF3N4OS/c1-3-9-5-10(14(16,17)18)20-21(9)6-8-4-11(23)22-12(15)7(2)24-13(22)19-8/h4-5H,3,6H2,1-2H3
InChIKeyZSTXAOCYDUMAQD-UHFFFAOYSA-N
MW421.24 g/mol
LogP3.65
Rot. Bonds3

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

3-bromo-7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 118010685) has the molecular formula C14H12BrF3N4OS and a molecular weight of 421.24 g/mol. Its IUPAC name is 3-bromo-7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-bromo-7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID118010685
Molecular FormulaC14H12BrF3N4OS
Molecular Weight421.24 g/mol
Exact Mass419.99
IUPAC Name3-bromo-7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(C(F)(F)F)nn1Cc1cc(=O)n2c(Br)c(C)sc2n1
InChIInChI=1S/C14H12BrF3N4OS/c1-3-9-5-10(14(16,17)18)20-21(9)6-8-4-11(23)22-12(15)7(2)24-13(22)19-8/h4-5H,3,6H2,1-2H3
InChIKeyZSTXAOCYDUMAQD-UHFFFAOYSA-N
XLogP3.65
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.24
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 3-bromo-7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 118010685) is 3-bromo-7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 3-bromo-7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 3-bromo-7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CCc1cc(C(F)(F)F)nn1Cc1cc(=O)n2c(Br)c(C)sc2n1.
What is the InChIKey of 3-bromo-7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ZSTXAOCYDUMAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N4OS/c1-3-9-5-10(14(16,17)18)20-21(9)6-8-4-11(23)22-12(15)7(2)24-13(22)19-8/h4-5H,3,6H2,1-2H3.
What are the key properties of 3-bromo-7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
3-bromo-7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 421.24 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 118010685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).