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

C35H42N8O6 — CID 157216684

IUPACbenzyl (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
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1c1cc2[nH]c(=O)ccn2n1.O=C(OCc1ccccc1)N1CCCC[C@H]1c1cc2[nH]c(=O)ccn2n1
InChIInChI=1S/C19H20N4O3.C16H22N4O3/c24-18-9-11-23-17(20-18)12-15(21-23)16-8-4-5-10-22(16)19(25)26-13-14-6-2-1-3-7-14;1-16(2,3)23-15(22)19-8-5-4-6-12(19)11-10-13-17-14(21)7-9-20(13)18-11/h1-3,6-7,9,11-12,16H,4-5,8,10,13H2,(H,20,24);7,9-10,12H,4-6,8H2,1-3H3,(H,17,21)/t16-;12-/m00/s1
InChIKeyASMRRUWOTZUVQS-UPABHRTGSA-N
MW670.77 g/mol
LogP5.37
Rot. Bonds4

About 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

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 (PubChem CID 157216684) has the molecular formula C35H42N8O6 and a molecular weight of 670.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID157216684
Molecular FormulaC35H42N8O6
Molecular Weight670.77 g/mol
Exact Mass670.32
IUPAC Namebenzyl (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
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1c1cc2[nH]c(=O)ccn2n1.O=C(OCc1ccccc1)N1CCCC[C@H]1c1cc2[nH]c(=O)ccn2n1
InChIInChI=1S/C19H20N4O3.C16H22N4O3/c24-18-9-11-23-17(20-18)12-15(21-23)16-8-4-5-10-22(16)19(25)26-13-14-6-2-1-3-7-14;1-16(2,3)23-15(22)19-8-5-4-6-12(19)11-10-13-17-14(21)7-9-20(13)18-11/h1-3,6-7,9,11-12,16H,4-5,8,10,13H2,(H,20,24);7,9-10,12H,4-6,8H2,1-3H3,(H,17,21)/t16-;12-/m00/s1
InChIKeyASMRRUWOTZUVQS-UPABHRTGSA-N
XLogP5.37
TPSA159.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.77
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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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;tert-butyl (2S)-2-(5-oxo-4H-pyrazolo[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;tert-butyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate (CID 157216684) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCCC[C@H]1c1cc2[nH]c(=O)ccn2n1.O=C(OCc1ccccc1)N1CCCC[C@H]1c1cc2[nH]c(=O)ccn2n1.
What is the InChIKey of 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?
The InChIKey is ASMRRUWOTZUVQS-UPABHRTGSA-N. The full InChI is InChI=1S/C19H20N4O3.C16H22N4O3/c24-18-9-11-23-17(20-18)12-15(21-23)16-8-4-5-10-22(16)19(25)26-13-14-6-2-1-3-7-14;1-16(2,3)23-15(22)19-8-5-4-6-12(19)11-10-13-17-14(21)7-9-20(13)18-11/h1-3,6-7,9,11-12,16H,4-5,8,10,13H2,(H,20,24);7,9-10,12H,4-6,8H2,1-3H3,(H,17,21)/t16-;12-/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 670.77 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 10 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;tert-butyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 157216684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).