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

C19H18F4N4O2S — CID 118011266

IUPAC7-[[3-cyclopropyl-4-fluoro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1sc2nc(Cn3nc(C4CC4)c(F)c3C(F)(F)F)cc(=O)n2c1C1CC1CO
InChIInChI=1S/C19H18F4N4O2S/c1-8-16(12-4-10(12)7-28)27-13(29)5-11(24-18(27)30-8)6-26-17(19(21,22)23)14(20)15(25-26)9-2-3-9/h5,9-10,12,28H,2-4,6-7H2,1H3
InChIKeyQFIKJXWLQXBBNF-UHFFFAOYSA-N
MW442.44 g/mol
LogP3.44
Rot. Bonds5

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

7-[[3-cyclopropyl-4-fluoro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 118011266) has the molecular formula C19H18F4N4O2S and a molecular weight of 442.44 g/mol. Its IUPAC name is 7-[[3-cyclopropyl-4-fluoro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[3-cyclopropyl-4-fluoro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID118011266
Molecular FormulaC19H18F4N4O2S
Molecular Weight442.44 g/mol
Exact Mass442.11
IUPAC Name7-[[3-cyclopropyl-4-fluoro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1sc2nc(Cn3nc(C4CC4)c(F)c3C(F)(F)F)cc(=O)n2c1C1CC1CO
InChIInChI=1S/C19H18F4N4O2S/c1-8-16(12-4-10(12)7-28)27-13(29)5-11(24-18(27)30-8)6-26-17(19(21,22)23)14(20)15(25-26)9-2-3-9/h5,9-10,12,28H,2-4,6-7H2,1H3
InChIKeyQFIKJXWLQXBBNF-UHFFFAOYSA-N
XLogP3.44
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-cyclopropyl-4-fluoro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[3-cyclopropyl-4-fluoro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 118011266) is 7-[[3-cyclopropyl-4-fluoro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[3-cyclopropyl-4-fluoro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[3-cyclopropyl-4-fluoro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1sc2nc(Cn3nc(C4CC4)c(F)c3C(F)(F)F)cc(=O)n2c1C1CC1CO.
What is the InChIKey of 7-[[3-cyclopropyl-4-fluoro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is QFIKJXWLQXBBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N4O2S/c1-8-16(12-4-10(12)7-28)27-13(29)5-11(24-18(27)30-8)6-26-17(19(21,22)23)14(20)15(25-26)9-2-3-9/h5,9-10,12,28H,2-4,6-7H2,1H3.
What are the key properties of 7-[[3-cyclopropyl-4-fluoro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[3-cyclopropyl-4-fluoro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 442.44 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-cyclopropyl-4-fluoro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 118011266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).