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

C18H19F3N4O3S — CID 118011139

IUPAC7-[[3-(2-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1sc2nc(Cn3nc(CCO)cc3C(F)(F)F)cc(=O)n2c1[C@@H]1C[C@H]1CO
InChIInChI=1S/C18H19F3N4O3S/c1-9-16(13-4-10(13)8-27)25-15(28)6-12(22-17(25)29-9)7-24-14(18(19,20)21)5-11(23-24)2-3-26/h5-6,10,13,26-27H,2-4,7-8H2,1H3/t10-,13+/m0/s1
InChIKeyKCPLXGPUJPQMNS-GXFFZTMASA-N
MW428.44 g/mol
LogP1.96
Rot. Bonds6

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

7-[[3-(2-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 118011139) has the molecular formula C18H19F3N4O3S and a molecular weight of 428.44 g/mol. Its IUPAC name is 7-[[3-(2-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[3-(2-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID118011139
Molecular FormulaC18H19F3N4O3S
Molecular Weight428.44 g/mol
Exact Mass428.11
IUPAC Name7-[[3-(2-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1sc2nc(Cn3nc(CCO)cc3C(F)(F)F)cc(=O)n2c1[C@@H]1C[C@H]1CO
InChIInChI=1S/C18H19F3N4O3S/c1-9-16(13-4-10(13)8-27)25-15(28)6-12(22-17(25)29-9)7-24-14(18(19,20)21)5-11(23-24)2-3-26/h5-6,10,13,26-27H,2-4,7-8H2,1H3/t10-,13+/m0/s1
InChIKeyKCPLXGPUJPQMNS-GXFFZTMASA-N
XLogP1.96
TPSA92.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-(2-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[3-(2-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 118011139) is 7-[[3-(2-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[3-(2-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[3-(2-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1sc2nc(Cn3nc(CCO)cc3C(F)(F)F)cc(=O)n2c1[C@@H]1C[C@H]1CO.
What is the InChIKey of 7-[[3-(2-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is KCPLXGPUJPQMNS-GXFFZTMASA-N. The full InChI is InChI=1S/C18H19F3N4O3S/c1-9-16(13-4-10(13)8-27)25-15(28)6-12(22-17(25)29-9)7-24-14(18(19,20)21)5-11(23-24)2-3-26/h5-6,10,13,26-27H,2-4,7-8H2,1H3/t10-,13+/m0/s1.
What are the key properties of 7-[[3-(2-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[3-(2-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 428.44 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(2-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 118011139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).