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

C14H12BrF3N4O2S — CID 118010389

IUPAC3-bromo-7-[[5-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1sc2nc(Cn3nc(C(F)(F)F)cc3CCO)cc(=O)n2c1Br
InChIInChI=1S/C14H12BrF3N4O2S/c1-7-12(15)22-11(24)4-8(19-13(22)25-7)6-21-9(2-3-23)5-10(20-21)14(16,17)18/h4-5,23H,2-3,6H2,1H3
InChIKeyDTDYQRBCZWNXEU-UHFFFAOYSA-N
MW437.24 g/mol
LogP2.63
Rot. Bonds4

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

3-bromo-7-[[5-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 118010389) has the molecular formula C14H12BrF3N4O2S and a molecular weight of 437.24 g/mol. Its IUPAC name is 3-bromo-7-[[5-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-bromo-7-[[5-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID118010389
Molecular FormulaC14H12BrF3N4O2S
Molecular Weight437.24 g/mol
Exact Mass435.98
IUPAC Name3-bromo-7-[[5-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1sc2nc(Cn3nc(C(F)(F)F)cc3CCO)cc(=O)n2c1Br
InChIInChI=1S/C14H12BrF3N4O2S/c1-7-12(15)22-11(24)4-8(19-13(22)25-7)6-21-9(2-3-23)5-10(20-21)14(16,17)18/h4-5,23H,2-3,6H2,1H3
InChIKeyDTDYQRBCZWNXEU-UHFFFAOYSA-N
XLogP2.63
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.24
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-[[5-(2-hydroxyethyl)-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-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 118010389) is 3-bromo-7-[[5-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1sc2nc(Cn3nc(C(F)(F)F)cc3CCO)cc(=O)n2c1Br.
What is the InChIKey of 3-bromo-7-[[5-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is DTDYQRBCZWNXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N4O2S/c1-7-12(15)22-11(24)4-8(19-13(22)25-7)6-21-9(2-3-23)5-10(20-21)14(16,17)18/h4-5,23H,2-3,6H2,1H3.
What are the key properties of 3-bromo-7-[[5-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
3-bromo-7-[[5-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 437.24 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-[[5-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 118010389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).