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

C15H23F3N4O2S — CID 136907905

IUPAC5-ethyl-2-(1-ethylsulfonylpyrrolidin-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCCC1CC(C(F)(F)F)n2nc(C3CCCN3S(=O)(=O)CC)cc2N1
InChIInChI=1S/C15H23F3N4O2S/c1-3-10-8-13(15(16,17)18)22-14(19-10)9-11(20-22)12-6-5-7-21(12)25(23,24)4-2/h9-10,12-13,19H,3-8H2,1-2H3
InChIKeyBTOMRBCOYHXRCN-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.07
Rot. Bonds4

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

5-ethyl-2-(1-ethylsulfonylpyrrolidin-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136907905) has the molecular formula C15H23F3N4O2S and a molecular weight of 380.44 g/mol. Its IUPAC name is 5-ethyl-2-(1-ethylsulfonylpyrrolidin-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-ethyl-2-(1-ethylsulfonylpyrrolidin-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID136907905
Molecular FormulaC15H23F3N4O2S
Molecular Weight380.44 g/mol
Exact Mass380.15
IUPAC Name5-ethyl-2-(1-ethylsulfonylpyrrolidin-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCCC1CC(C(F)(F)F)n2nc(C3CCCN3S(=O)(=O)CC)cc2N1
InChIInChI=1S/C15H23F3N4O2S/c1-3-10-8-13(15(16,17)18)22-14(19-10)9-11(20-22)12-6-5-7-21(12)25(23,24)4-2/h9-10,12-13,19H,3-8H2,1-2H3
InChIKeyBTOMRBCOYHXRCN-UHFFFAOYSA-N
XLogP3.07
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-1-sulfonamide
CID 136760269
(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
(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
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
(5R,7R)-5-ethyl-2-(1-propan-2-ylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136760447
(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
(5R,7R)-2-[(2S)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136734883
[(2R)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 136892558
[(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 136734873
(1,3-dimethylpyrazol-4-yl)-[(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 136734871
(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

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(1-ethylsulfonylpyrrolidin-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-ethyl-2-(1-ethylsulfonylpyrrolidin-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136907905) is 5-ethyl-2-(1-ethylsulfonylpyrrolidin-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-ethyl-2-(1-ethylsulfonylpyrrolidin-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-ethyl-2-(1-ethylsulfonylpyrrolidin-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is CCC1CC(C(F)(F)F)n2nc(C3CCCN3S(=O)(=O)CC)cc2N1.
What is the InChIKey of 5-ethyl-2-(1-ethylsulfonylpyrrolidin-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is BTOMRBCOYHXRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N4O2S/c1-3-10-8-13(15(16,17)18)22-14(19-10)9-11(20-22)12-6-5-7-21(12)25(23,24)4-2/h9-10,12-13,19H,3-8H2,1-2H3.
What are the key properties of 5-ethyl-2-(1-ethylsulfonylpyrrolidin-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
5-ethyl-2-(1-ethylsulfonylpyrrolidin-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 380.44 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(1-ethylsulfonylpyrrolidin-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136907905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).