3-bromo-7-[[3-cyclopropyl-4-fluoro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C15H11BrF4N4OS — CID 118010097

IUPAC3-bromo-7-[[3-cyclopropyl-4-fluoro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1sc2nc(Cn3nc(C4CC4)c(F)c3C(F)(F)F)cc(=O)n2c1Br
InChIInChI=1S/C15H11BrF4N4OS/c1-6-13(16)24-9(25)4-8(21-14(24)26-6)5-23-12(15(18,19)20)10(17)11(22-23)7-2-3-7/h4,7H,2-3,5H2,1H3
InChIKeyZSOMNVXOPKSFQF-UHFFFAOYSA-N
MW451.24 g/mol
LogP4.11
Rot. Bonds3

About 3-bromo-7-[[3-cyclopropyl-4-fluoro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

3-bromo-7-[[3-cyclopropyl-4-fluoro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 118010097) has the molecular formula C15H11BrF4N4OS and a molecular weight of 451.24 g/mol. Its IUPAC name is 3-bromo-7-[[3-cyclopropyl-4-fluoro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-bromo-7-[[3-cyclopropyl-4-fluoro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID118010097
Molecular FormulaC15H11BrF4N4OS
Molecular Weight451.24 g/mol
Exact Mass449.98
IUPAC Name3-bromo-7-[[3-cyclopropyl-4-fluoro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1sc2nc(Cn3nc(C4CC4)c(F)c3C(F)(F)F)cc(=O)n2c1Br
InChIInChI=1S/C15H11BrF4N4OS/c1-6-13(16)24-9(25)4-8(21-14(24)26-6)5-23-12(15(18,19)20)10(17)11(22-23)7-2-3-7/h4,7H,2-3,5H2,1H3
InChIKeyZSOMNVXOPKSFQF-UHFFFAOYSA-N
XLogP4.11
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.24
LogP ≤ 54.11
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-cyclopropyl-4-fluoro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 3-bromo-7-[[3-cyclopropyl-4-fluoro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 118010097) is 3-bromo-7-[[3-cyclopropyl-4-fluoro-5-(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-[[3-cyclopropyl-4-fluoro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 3-bromo-7-[[3-cyclopropyl-4-fluoro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1sc2nc(Cn3nc(C4CC4)c(F)c3C(F)(F)F)cc(=O)n2c1Br.
What is the InChIKey of 3-bromo-7-[[3-cyclopropyl-4-fluoro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ZSOMNVXOPKSFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF4N4OS/c1-6-13(16)24-9(25)4-8(21-14(24)26-6)5-23-12(15(18,19)20)10(17)11(22-23)7-2-3-7/h4,7H,2-3,5H2,1H3.
What are the key properties of 3-bromo-7-[[3-cyclopropyl-4-fluoro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
3-bromo-7-[[3-cyclopropyl-4-fluoro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 451.24 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-[[3-cyclopropyl-4-fluoro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 118010097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).