5-methyl-2-(oxan-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

C13H18F3N3O — CID 136841276

IUPAC5-methyl-2-(oxan-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCC1CC(C(F)(F)F)n2nc(C3CCOCC3)cc2N1
InChIInChI=1S/C13H18F3N3O/c1-8-6-11(13(14,15)16)19-12(17-8)7-10(18-19)9-2-4-20-5-3-9/h7-9,11,17H,2-6H2,1H3
InChIKeyHTFDJHOWMFEWJJ-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.08
Rot. Bonds1

About 5-methyl-2-(oxan-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

5-methyl-2-(oxan-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136841276) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 5-methyl-2-(oxan-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-methyl-2-(oxan-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID136841276
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name5-methyl-2-(oxan-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCC1CC(C(F)(F)F)n2nc(C3CCOCC3)cc2N1
InChIInChI=1S/C13H18F3N3O/c1-8-6-11(13(14,15)16)19-12(17-8)7-10(18-19)9-2-4-20-5-3-9/h7-9,11,17H,2-6H2,1H3
InChIKeyHTFDJHOWMFEWJJ-UHFFFAOYSA-N
XLogP3.08
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,7S)-5-methyl-2-piperidin-4-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 137028271
2-(2-bicyclo[2.2.1]heptanyl)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136841136
(5R,7R)-5-methyl-2-[(2R)-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136850945
[(1R,2R)-2-methylcyclopropyl]-[(3R)-3-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 137090412
(4-methylthiadiazol-5-yl)-[4-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
CID 136761313
5-methyl-2-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136840044
[3-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 136761355
5-methyl-2-(1-methylimidazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136709569
2-cyclopentyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136841112
(2R)-2-(5-methylpyrazol-1-yl)-1-[(2R)-2-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 136763394
1-[(2S)-2-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
CID 136850918
(5R,7R)-2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136850955

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(oxan-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-methyl-2-(oxan-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136841276) is 5-methyl-2-(oxan-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-methyl-2-(oxan-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-methyl-2-(oxan-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is CC1CC(C(F)(F)F)n2nc(C3CCOCC3)cc2N1.
What is the InChIKey of 5-methyl-2-(oxan-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is HTFDJHOWMFEWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-8-6-11(13(14,15)16)19-12(17-8)7-10(18-19)9-2-4-20-5-3-9/h7-9,11,17H,2-6H2,1H3.
What are the key properties of 5-methyl-2-(oxan-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
5-methyl-2-(oxan-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 289.30 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(oxan-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136841276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).