(5R,7R)-5-ethyl-2-[(2S)-1-prop-2-enylsulfonylpiperidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

C17H25F3N4O2S — CID 136892477

IUPAC(5R,7R)-5-ethyl-2-[(2S)-1-prop-2-enylsulfonylpiperidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESC=CCS(=O)(=O)N1CCCC[C@H]1c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](CC)N2
InChIInChI=1S/C17H25F3N4O2S/c1-3-9-27(25,26)23-8-6-5-7-14(23)13-11-16-21-12(4-2)10-15(17(18,19)20)24(16)22-13/h3,11-12,14-15,21H,1,4-10H2,2H3/t12-,14+,15-/m1/s1
InChIKeyBNUHIDJQFKERSH-VHDGCEQUSA-N
MW406.47 g/mol
LogP3.62
Rot. Bonds5

About (5R,7R)-5-ethyl-2-[(2S)-1-prop-2-enylsulfonylpiperidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

(5R,7R)-5-ethyl-2-[(2S)-1-prop-2-enylsulfonylpiperidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136892477) has the molecular formula C17H25F3N4O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is (5R,7R)-5-ethyl-2-[(2S)-1-prop-2-enylsulfonylpiperidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5R,7R)-5-ethyl-2-[(2S)-1-prop-2-enylsulfonylpiperidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID136892477
Molecular FormulaC17H25F3N4O2S
Molecular Weight406.47 g/mol
Exact Mass406.17
IUPAC Name(5R,7R)-5-ethyl-2-[(2S)-1-prop-2-enylsulfonylpiperidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESC=CCS(=O)(=O)N1CCCC[C@H]1c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](CC)N2
InChIInChI=1S/C17H25F3N4O2S/c1-3-9-27(25,26)23-8-6-5-7-14(23)13-11-16-21-12(4-2)10-15(17(18,19)20)24(16)22-13/h3,11-12,14-15,21H,1,4-10H2,2H3/t12-,14+,15-/m1/s1
InChIKeyBNUHIDJQFKERSH-VHDGCEQUSA-N
XLogP3.62
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-2-(1-ethylsulfonylpyrrolidin-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136907905
2-[5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-1-sulfonamide
CID 136760269
(5R,7S)-5-ethyl-2-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136892144
cyclopropyl-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 136760487
(5S,7R)-2-(1-methylsulfonylpiperidin-2-yl)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136761140
1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one
CID 136760485
(5S,7R)-5-propan-2-yl-2-[(2S)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136891357
(5S,7R)-5-propan-2-yl-2-(1-pyrrolidin-1-ylsulfonylpiperidin-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136761142
(5-ethyl-1,2-oxazol-3-yl)-[(2R)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 136735047
[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 136761169
[(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone
CID 136892469
(5R,7R)-5-ethyl-2-(1-propan-2-ylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136760447

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-5-ethyl-2-[(2S)-1-prop-2-enylsulfonylpiperidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of (5R,7R)-5-ethyl-2-[(2S)-1-prop-2-enylsulfonylpiperidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136892477) is (5R,7R)-5-ethyl-2-[(2S)-1-prop-2-enylsulfonylpiperidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5R,7R)-5-ethyl-2-[(2S)-1-prop-2-enylsulfonylpiperidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for (5R,7R)-5-ethyl-2-[(2S)-1-prop-2-enylsulfonylpiperidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is C=CCS(=O)(=O)N1CCCC[C@H]1c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](CC)N2.
What is the InChIKey of (5R,7R)-5-ethyl-2-[(2S)-1-prop-2-enylsulfonylpiperidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is BNUHIDJQFKERSH-VHDGCEQUSA-N. The full InChI is InChI=1S/C17H25F3N4O2S/c1-3-9-27(25,26)23-8-6-5-7-14(23)13-11-16-21-12(4-2)10-15(17(18,19)20)24(16)22-13/h3,11-12,14-15,21H,1,4-10H2,2H3/t12-,14+,15-/m1/s1.
What are the key properties of (5R,7R)-5-ethyl-2-[(2S)-1-prop-2-enylsulfonylpiperidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
(5R,7R)-5-ethyl-2-[(2S)-1-prop-2-enylsulfonylpiperidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 406.47 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-5-ethyl-2-[(2S)-1-prop-2-enylsulfonylpiperidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136892477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).