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

C37H46N8O6 — CID 158246006

IUPACbenzyl (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
SMILESCc1cc(=O)[nH]c2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)nn12.Cc1cc(=O)[nH]c2cc([C@@H]3CCCCN3C(=O)OCc3ccccc3)nn12
InChIInChI=1S/C20H22N4O3.C17H24N4O3/c1-14-11-19(25)21-18-12-16(22-24(14)18)17-9-5-6-10-23(17)20(26)27-13-15-7-3-2-4-8-15;1-11-9-15(22)18-14-10-12(19-21(11)14)13-7-5-6-8-20(13)16(23)24-17(2,3)4/h2-4,7-8,11-12,17H,5-6,9-10,13H2,1H3,(H,21,25);9-10,13H,5-8H2,1-4H3,(H,18,22)/t17-;13-/m00/s1
InChIKeyGGCWZYVUUMCFGD-MDXUFSKKSA-N
MW698.83 g/mol
LogP5.99
Rot. Bonds4

About 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

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 (PubChem CID 158246006) has the molecular formula C37H46N8O6 and a molecular weight of 698.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID158246006
Molecular FormulaC37H46N8O6
Molecular Weight698.83 g/mol
Exact Mass698.35
IUPAC Namebenzyl (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
SMILESCc1cc(=O)[nH]c2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)nn12.Cc1cc(=O)[nH]c2cc([C@@H]3CCCCN3C(=O)OCc3ccccc3)nn12
InChIInChI=1S/C20H22N4O3.C17H24N4O3/c1-14-11-19(25)21-18-12-16(22-24(14)18)17-9-5-6-10-23(17)20(26)27-13-15-7-3-2-4-8-15;1-11-9-15(22)18-14-10-12(19-21(11)14)13-7-5-6-8-20(13)16(23)24-17(2,3)4/h2-4,7-8,11-12,17H,5-6,9-10,13H2,1H3,(H,21,25);9-10,13H,5-8H2,1-4H3,(H,18,22)/t17-;13-/m00/s1
InChIKeyGGCWZYVUUMCFGD-MDXUFSKKSA-N
XLogP5.99
TPSA159.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.83
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(=O)[nH]c2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)nn12.Cc1cc(=O)[nH]c2cc([C@@H]3CCCCN3C(=O)OCc3ccccc3)nn12.
What is the InChIKey of 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?
The InChIKey is GGCWZYVUUMCFGD-MDXUFSKKSA-N. The full InChI is InChI=1S/C20H22N4O3.C17H24N4O3/c1-14-11-19(25)21-18-12-16(22-24(14)18)17-9-5-6-10-23(17)20(26)27-13-15-7-3-2-4-8-15;1-11-9-15(22)18-14-10-12(19-21(11)14)13-7-5-6-8-20(13)16(23)24-17(2,3)4/h2-4,7-8,11-12,17H,5-6,9-10,13H2,1H3,(H,21,25);9-10,13H,5-8H2,1-4H3,(H,18,22)/t17-;13-/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 698.83 g/mol, XLogP of 5.99, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158246006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).