benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate

C39H41F3N8O8S — CID 158761331

IUPACbenzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC[C@H]1c1cc2[nH]c(=O)ccn2n1.O=C(OCc1ccccc1)N1CCCC[C@H]1c1cc2n(n1)C=CC(OS(=O)(=O)C(F)(F)F)N2
InChIInChI=1S/C20H21F3N4O5S.C19H20N4O3/c21-20(22,23)33(29,30)32-18-9-11-27-17(24-18)12-15(25-27)16-8-4-5-10-26(16)19(28)31-13-14-6-2-1-3-7-14;24-18-9-11-23-17(20-18)12-15(21-23)16-8-4-5-10-22(16)19(25)26-13-14-6-2-1-3-7-14/h1-3,6-7,9,11-12,16,18,24H,4-5,8,10,13H2;1-3,6-7,9,11-12,16H,4-5,8,10,13H2,(H,20,24)/t16-,18?;16-/m00/s1
InChIKeyIOSAKYAUSLHQNE-VCMPFHGFSA-N
MW838.87 g/mol
LogP6.72
Rot. Bonds8

About benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate

benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate (PubChem CID 158761331) has the molecular formula C39H41F3N8O8S and a molecular weight of 838.87 g/mol. Its IUPAC name is benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate
PubChem CID158761331
Molecular FormulaC39H41F3N8O8S
Molecular Weight838.87 g/mol
Exact Mass838.27
IUPAC Namebenzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC[C@H]1c1cc2[nH]c(=O)ccn2n1.O=C(OCc1ccccc1)N1CCCC[C@H]1c1cc2n(n1)C=CC(OS(=O)(=O)C(F)(F)F)N2
InChIInChI=1S/C20H21F3N4O5S.C19H20N4O3/c21-20(22,23)33(29,30)32-18-9-11-27-17(24-18)12-15(25-27)16-8-4-5-10-26(16)19(28)31-13-14-6-2-1-3-7-14;24-18-9-11-23-17(20-18)12-15(21-23)16-8-4-5-10-22(16)19(25)26-13-14-6-2-1-3-7-14/h1-3,6-7,9,11-12,16,18,24H,4-5,8,10,13H2;1-3,6-7,9,11-12,16H,4-5,8,10,13H2,(H,20,24)/t16-,18?;16-/m00/s1
InChIKeyIOSAKYAUSLHQNE-VCMPFHGFSA-N
XLogP6.72
TPSA182.46 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.87
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate
CID 136629136
benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane
CID 158954399
benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
CID 160807987
benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate
CID 162249194
benzyl 8-[5-[(4,4-difluorocyclohexyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 170947472
benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
CID 136133135
benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
CID 157216684
benzyl acetate;benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
CID 157997721
benzyl (2S,5S)-5-methyl-2-(6-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;ethanol;6-methyl-2-[(2S,5S)-5-methylpiperidin-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 158041300
benzyl (2S)-2-(7-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(7-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
CID 158246006
benzyl (2S,5S)-5-methyl-2-(6-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;ethanol;methane;6-methyl-2-[(2S,5S)-5-methylpiperidin-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 158536686
benzyl (2S,5S)-2-(7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carboxylate;ethanol;7-hydroxy-2-[(2S,5S)-5-methylpiperidin-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one;methane
CID 158583434

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate (CID 158761331) is benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCC[C@H]1c1cc2[nH]c(=O)ccn2n1.O=C(OCc1ccccc1)N1CCCC[C@H]1c1cc2n(n1)C=CC(OS(=O)(=O)C(F)(F)F)N2.
What is the InChIKey of benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate?
The InChIKey is IOSAKYAUSLHQNE-VCMPFHGFSA-N. The full InChI is InChI=1S/C20H21F3N4O5S.C19H20N4O3/c21-20(22,23)33(29,30)32-18-9-11-27-17(24-18)12-15(25-27)16-8-4-5-10-26(16)19(28)31-13-14-6-2-1-3-7-14;24-18-9-11-23-17(20-18)12-15(21-23)16-8-4-5-10-22(16)19(25)26-13-14-6-2-1-3-7-14/h1-3,6-7,9,11-12,16,18,24H,4-5,8,10,13H2;1-3,6-7,9,11-12,16H,4-5,8,10,13H2,(H,20,24)/t16-,18?;16-/m00/s1.
What are the key properties of benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate?
benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate has a molecular weight of 838.87 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 158761331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).