(5R,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate

C12H15F3N3O2- — CID 135764520

IUPAC(5R,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCC(C)(C)[C@H]1C[C@@H](C(F)(F)F)n2nc(C(=O)[O-])cc2N1
InChIInChI=1S/C12H16F3N3O2/c1-11(2,3)7-5-8(12(13,14)15)18-9(16-7)4-6(17-18)10(19)20/h4,7-8,16H,5H2,1-3H3,(H,19,20)/p-1/t7-,8+/m1/s1
InChIKeyYKJBBJYORBOEOO-SFYZADRCSA-M
MW290.26 g/mol
LogP1.58
Rot. Bonds1

About (5R,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate

(5R,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 135764520) has the molecular formula C12H15F3N3O2- and a molecular weight of 290.26 g/mol. Its IUPAC name is (5R,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name(5R,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID135764520
Molecular FormulaC12H15F3N3O2-
Molecular Weight290.26 g/mol
Exact Mass290.11
IUPAC Name(5R,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCC(C)(C)[C@H]1C[C@@H](C(F)(F)F)n2nc(C(=O)[O-])cc2N1
InChIInChI=1S/C12H16F3N3O2/c1-11(2,3)7-5-8(12(13,14)15)18-9(16-7)4-6(17-18)10(19)20/h4,7-8,16H,5H2,1-3H3,(H,19,20)/p-1/t7-,8+/m1/s1
InChIKeyYKJBBJYORBOEOO-SFYZADRCSA-M
XLogP1.58
TPSA69.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 3468034
(7S)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 135817061
[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-cyclohexylmethanone
CID 136760247
[4-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 136761249
7-bicyclo[4.1.0]heptanyl-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 136760261
1-[(2S)-2-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-methoxyethanone
CID 136860159
(5S,7S)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 845440
1-[3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-ethylbutan-1-one
CID 136671246
1-[(3S)-3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-[(2R)-oxan-2-yl]ethanone
CID 137105896
[(3R)-3-[(5S,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 136775087
(5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 759699
[(2R)-2-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 136860155

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of (5R,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 135764520) is (5R,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for (5R,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for (5R,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate is CC(C)(C)[C@H]1C[C@@H](C(F)(F)F)n2nc(C(=O)[O-])cc2N1.
What is the InChIKey of (5R,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is YKJBBJYORBOEOO-SFYZADRCSA-M. The full InChI is InChI=1S/C12H16F3N3O2/c1-11(2,3)7-5-8(12(13,14)15)18-9(16-7)4-6(17-18)10(19)20/h4,7-8,16H,5H2,1-3H3,(H,19,20)/p-1/t7-,8+/m1/s1.
What are the key properties of (5R,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
(5R,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 290.26 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 135764520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).