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

C18H19F3N4O2S — CID 118011212

IUPAC7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(C(F)(F)F)nn1Cc1cc(=O)n2c(C3CC3CO)c(C)sc2n1
InChIInChI=1S/C18H19F3N4O2S/c1-3-12-6-14(18(19,20)21)23-24(12)7-11-5-15(27)25-16(13-4-10(13)8-26)9(2)28-17(25)22-11/h5-6,10,13,26H,3-4,7-8H2,1-2H3
InChIKeyPFNWOYHPJUQREN-UHFFFAOYSA-N
MW412.44 g/mol
LogP2.99
Rot. Bonds5

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

7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 118011212) has the molecular formula C18H19F3N4O2S and a molecular weight of 412.44 g/mol. Its IUPAC name is 7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID118011212
Molecular FormulaC18H19F3N4O2S
Molecular Weight412.44 g/mol
Exact Mass412.12
IUPAC Name7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(C(F)(F)F)nn1Cc1cc(=O)n2c(C3CC3CO)c(C)sc2n1
InChIInChI=1S/C18H19F3N4O2S/c1-3-12-6-14(18(19,20)21)23-24(12)7-11-5-15(27)25-16(13-4-10(13)8-26)9(2)28-17(25)22-11/h5-6,10,13,26H,3-4,7-8H2,1-2H3
InChIKeyPFNWOYHPJUQREN-UHFFFAOYSA-N
XLogP2.99
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-ethyl-3-(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-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 118011212) is 7-[[5-ethyl-3-(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-[[5-ethyl-3-(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-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CCc1cc(C(F)(F)F)nn1Cc1cc(=O)n2c(C3CC3CO)c(C)sc2n1.
What is the InChIKey of 7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is PFNWOYHPJUQREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2S/c1-3-12-6-14(18(19,20)21)23-24(12)7-11-5-15(27)25-16(13-4-10(13)8-26)9(2)28-17(25)22-11/h5-6,10,13,26H,3-4,7-8H2,1-2H3.
What are the key properties of 7-[[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[5-ethyl-3-(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 412.44 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-ethyl-3-(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 118011212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).