2-(1,1-dioxothiolan-3-yl)-1-[3-[5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone

C19H27F3N4O3S — CID 136760243

IUPAC2-(1,1-dioxothiolan-3-yl)-1-[3-[5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone
SMILESCC1CC(C(F)(F)F)n2nc(C3CCCN(C(=O)CC4CCS(=O)(=O)C4)C3)cc2N1
InChIInChI=1S/C19H27F3N4O3S/c1-12-7-16(19(20,21)22)26-17(23-12)9-15(24-26)14-3-2-5-25(10-14)18(27)8-13-4-6-30(28,29)11-13/h9,12-14,16,23H,2-8,10-11H2,1H3
InChIKeyRDIOIBZMMROCLX-UHFFFAOYSA-N
MW448.51 g/mol
LogP2.72
Rot. Bonds3

About 2-(1,1-dioxothiolan-3-yl)-1-[3-[5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone

2-(1,1-dioxothiolan-3-yl)-1-[3-[5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone (PubChem CID 136760243) has the molecular formula C19H27F3N4O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1-[3-[5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-1-[3-[5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone
PubChem CID136760243
Molecular FormulaC19H27F3N4O3S
Molecular Weight448.51 g/mol
Exact Mass448.18
IUPAC Name2-(1,1-dioxothiolan-3-yl)-1-[3-[5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone
SMILESCC1CC(C(F)(F)F)n2nc(C3CCCN(C(=O)CC4CCS(=O)(=O)C4)C3)cc2N1
InChIInChI=1S/C19H27F3N4O3S/c1-12-7-16(19(20,21)22)26-17(23-12)9-15(24-26)14-3-2-5-25(10-14)18(27)8-13-4-6-30(28,29)11-13/h9,12-14,16,23H,2-8,10-11H2,1H3
InChIKeyRDIOIBZMMROCLX-UHFFFAOYSA-N
XLogP2.72
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-[3-[5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-[3-[5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone (CID 136760243) is 2-(1,1-dioxothiolan-3-yl)-1-[3-[5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1-[3-[5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-[3-[5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone is CC1CC(C(F)(F)F)n2nc(C3CCCN(C(=O)CC4CCS(=O)(=O)C4)C3)cc2N1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-[3-[5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone?
The InChIKey is RDIOIBZMMROCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O3S/c1-12-7-16(19(20,21)22)26-17(23-12)9-15(24-26)14-3-2-5-25(10-14)18(27)8-13-4-6-30(28,29)11-13/h9,12-14,16,23H,2-8,10-11H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-[3-[5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone?
2-(1,1-dioxothiolan-3-yl)-1-[3-[5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 448.51 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-1-[3-[5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 136760243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).