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

C15H14ClF3N4O2S — CID 118010659

IUPAC7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-(1-hydroxypropan-2-yl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n2c1C(C)CO
InChIInChI=1S/C15H14ClF3N4O2S/c1-7(6-24)13-8(2)26-14-20-9(3-12(25)23(13)14)5-22-11(16)4-10(21-22)15(17,18)19/h3-4,7,24H,5-6H2,1-2H3
InChIKeyNEWRCJTUQJYPDO-UHFFFAOYSA-N
MW406.82 g/mol
LogP3.08
Rot. Bonds4

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

7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-(1-hydroxypropan-2-yl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 118010659) has the molecular formula C15H14ClF3N4O2S and a molecular weight of 406.82 g/mol. Its IUPAC name is 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-(1-hydroxypropan-2-yl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-(1-hydroxypropan-2-yl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID118010659
Molecular FormulaC15H14ClF3N4O2S
Molecular Weight406.82 g/mol
Exact Mass406.05
IUPAC Name7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-(1-hydroxypropan-2-yl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n2c1C(C)CO
InChIInChI=1S/C15H14ClF3N4O2S/c1-7(6-24)13-8(2)26-14-20-9(3-12(25)23(13)14)5-22-11(16)4-10(21-22)15(17,18)19/h3-4,7,24H,5-6H2,1-2H3
InChIKeyNEWRCJTUQJYPDO-UHFFFAOYSA-N
XLogP3.08
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-(1-hydroxypropan-2-yl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-(1-hydroxypropan-2-yl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 118010659) is 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-(1-hydroxypropan-2-yl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-(1-hydroxypropan-2-yl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-(1-hydroxypropan-2-yl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n2c1C(C)CO.
What is the InChIKey of 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-(1-hydroxypropan-2-yl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is NEWRCJTUQJYPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N4O2S/c1-7(6-24)13-8(2)26-14-20-9(3-12(25)23(13)14)5-22-11(16)4-10(21-22)15(17,18)19/h3-4,7,24H,5-6H2,1-2H3.
What are the key properties of 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-(1-hydroxypropan-2-yl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-(1-hydroxypropan-2-yl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 406.82 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-(1-hydroxypropan-2-yl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 118010659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).