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

C20H21F3N4O2S — CID 118010697

IUPAC7-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1sc2nc(C(C)n3nc(C(F)(F)F)cc3C3CC3)cc(=O)n2c1[C@@H]1C[C@H]1CO
InChIInChI=1S/C20H21F3N4O2S/c1-9(27-15(11-3-4-11)7-16(25-27)20(21,22)23)14-6-17(29)26-18(13-5-12(13)8-28)10(2)30-19(26)24-14/h6-7,9,11-13,28H,3-5,8H2,1-2H3/t9?,12-,13+/m0/s1
InChIKeyHPIRRFGALNDNPI-COKTVNPCSA-N
MW438.48 g/mol
LogP3.86
Rot. Bonds5

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

7-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 118010697) has the molecular formula C20H21F3N4O2S and a molecular weight of 438.48 g/mol. Its IUPAC name is 7-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID118010697
Molecular FormulaC20H21F3N4O2S
Molecular Weight438.48 g/mol
Exact Mass438.13
IUPAC Name7-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1sc2nc(C(C)n3nc(C(F)(F)F)cc3C3CC3)cc(=O)n2c1[C@@H]1C[C@H]1CO
InChIInChI=1S/C20H21F3N4O2S/c1-9(27-15(11-3-4-11)7-16(25-27)20(21,22)23)14-6-17(29)26-18(13-5-12(13)8-28)10(2)30-19(26)24-14/h6-7,9,11-13,28H,3-5,8H2,1-2H3/t9?,12-,13+/m0/s1
InChIKeyHPIRRFGALNDNPI-COKTVNPCSA-N
XLogP3.86
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 118010697) is 7-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1sc2nc(C(C)n3nc(C(F)(F)F)cc3C3CC3)cc(=O)n2c1[C@@H]1C[C@H]1CO.
What is the InChIKey of 7-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is HPIRRFGALNDNPI-COKTVNPCSA-N. The full InChI is InChI=1S/C20H21F3N4O2S/c1-9(27-15(11-3-4-11)7-16(25-27)20(21,22)23)14-6-17(29)26-18(13-5-12(13)8-28)10(2)30-19(26)24-14/h6-7,9,11-13,28H,3-5,8H2,1-2H3/t9?,12-,13+/m0/s1.
What are the key properties of 7-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 438.48 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 118010697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).