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

C20H21F3N4O5S — CID 136629136

IUPACbenzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC[C@H]1c1cc2n(n1)C=CC(OS(=O)(=O)C(F)(F)F)N2
InChIInChI=1S/C20H21F3N4O5S/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/h1-3,6-7,9,11-12,16,18,24H,4-5,8,10,13H2/t16-,18?/m0/s1
InChIKeyKUMRAXDSKWZPHK-ATNAJCNCSA-N
MW486.47 g/mol
LogP3.84
Rot. Bonds5

About benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[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 136629136) has the molecular formula C20H21F3N4O5S and a molecular weight of 486.47 g/mol. Its IUPAC name is benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate
PubChem CID136629136
Molecular FormulaC20H21F3N4O5S
Molecular Weight486.47 g/mol
Exact Mass486.12
IUPAC Namebenzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC[C@H]1c1cc2n(n1)C=CC(OS(=O)(=O)C(F)(F)F)N2
InChIInChI=1S/C20H21F3N4O5S/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/h1-3,6-7,9,11-12,16,18,24H,4-5,8,10,13H2/t16-,18?/m0/s1
InChIKeyKUMRAXDSKWZPHK-ATNAJCNCSA-N
XLogP3.84
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate (CID 136629136) is 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-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate is 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-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate?
The InChIKey is KUMRAXDSKWZPHK-ATNAJCNCSA-N. The full InChI is InChI=1S/C20H21F3N4O5S/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/h1-3,6-7,9,11-12,16,18,24H,4-5,8,10,13H2/t16-,18?/m0/s1.
What are the key properties of benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[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 486.47 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 136629136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).