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

C15H12BrF3N4OS — CID 118010308

IUPAC3-bromo-7-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1sc2nc(Cn3nc(C(F)(F)F)cc3C3CC3)cc(=O)n2c1Br
InChIInChI=1S/C15H12BrF3N4OS/c1-7-13(16)23-12(24)4-9(20-14(23)25-7)6-22-10(8-2-3-8)5-11(21-22)15(17,18)19/h4-5,8H,2-3,6H2,1H3
InChIKeyQAMJRMJUFXRJDL-UHFFFAOYSA-N
MW433.25 g/mol
LogP3.97
Rot. Bonds3

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

3-bromo-7-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 118010308) has the molecular formula C15H12BrF3N4OS and a molecular weight of 433.25 g/mol. Its IUPAC name is 3-bromo-7-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-bromo-7-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID118010308
Molecular FormulaC15H12BrF3N4OS
Molecular Weight433.25 g/mol
Exact Mass431.99
IUPAC Name3-bromo-7-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1sc2nc(Cn3nc(C(F)(F)F)cc3C3CC3)cc(=O)n2c1Br
InChIInChI=1S/C15H12BrF3N4OS/c1-7-13(16)23-12(24)4-9(20-14(23)25-7)6-22-10(8-2-3-8)5-11(21-22)15(17,18)19/h4-5,8H,2-3,6H2,1H3
InChIKeyQAMJRMJUFXRJDL-UHFFFAOYSA-N
XLogP3.97
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.25
LogP ≤ 53.97
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-cyclopropyl-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-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 118010308) is 3-bromo-7-[[5-cyclopropyl-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-cyclopropyl-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-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1sc2nc(Cn3nc(C(F)(F)F)cc3C3CC3)cc(=O)n2c1Br.
What is the InChIKey of 3-bromo-7-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is QAMJRMJUFXRJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3N4OS/c1-7-13(16)23-12(24)4-9(20-14(23)25-7)6-22-10(8-2-3-8)5-11(21-22)15(17,18)19/h4-5,8H,2-3,6H2,1H3.
What are the key properties of 3-bromo-7-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
3-bromo-7-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 433.25 g/mol, XLogP of 3.97, 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-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 118010308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).