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

C15H9ClF6N4O2S — CID 118010433

IUPAC7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-propanoyl-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCC(=O)c1c(C(F)(F)F)sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
InChIInChI=1S/C15H9ClF6N4O2S/c1-2-7(27)11-12(15(20,21)22)29-13-23-6(3-10(28)26(11)13)5-25-9(16)4-8(24-25)14(17,18)19/h3-4H,2,5H2,1H3
InChIKeyQKSSQYMFEBUYKT-UHFFFAOYSA-N
MW458.77 g/mol
LogP4.28
Rot. Bonds4

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

7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-propanoyl-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 118010433) has the molecular formula C15H9ClF6N4O2S and a molecular weight of 458.77 g/mol. Its IUPAC name is 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-propanoyl-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-propanoyl-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID118010433
Molecular FormulaC15H9ClF6N4O2S
Molecular Weight458.77 g/mol
Exact Mass458.00
IUPAC Name7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-propanoyl-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCC(=O)c1c(C(F)(F)F)sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
InChIInChI=1S/C15H9ClF6N4O2S/c1-2-7(27)11-12(15(20,21)22)29-13-23-6(3-10(28)26(11)13)5-25-9(16)4-8(24-25)14(17,18)19/h3-4H,2,5H2,1H3
InChIKeyQKSSQYMFEBUYKT-UHFFFAOYSA-N
XLogP4.28
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.77
LogP ≤ 54.28
H-Bond Donors ≤ 50
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-propanoyl-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-propanoyl-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 118010433) is 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-propanoyl-2-(trifluoromethyl)-[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-propanoyl-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-propanoyl-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CCC(=O)c1c(C(F)(F)F)sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12.
What is the InChIKey of 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-propanoyl-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is QKSSQYMFEBUYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF6N4O2S/c1-2-7(27)11-12(15(20,21)22)29-13-23-6(3-10(28)26(11)13)5-25-9(16)4-8(24-25)14(17,18)19/h3-4H,2,5H2,1H3.
What are the key properties of 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-propanoyl-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-propanoyl-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 458.77 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 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-propanoyl-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 118010433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).