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

C37H52N8O5 — CID 158536686

IUPACbenzyl (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
SMILESC.CCO.Cc1cn2nc([C@@H]3CC[C@H](C)CN3)cc2[nH]c1=O.Cc1cn2nc([C@@H]3CC[C@H](C)CN3C(=O)OCc3ccccc3)cc2[nH]c1=O
InChIInChI=1S/C21H24N4O3.C13H18N4O.C2H6O.CH4/c1-14-8-9-18(17-10-19-22-20(26)15(2)12-25(19)23-17)24(11-14)21(27)28-13-16-6-4-3-5-7-16;1-8-3-4-10(14-6-8)11-5-12-15-13(18)9(2)7-17(12)16-11;1-2-3;/h3-7,10,12,14,18H,8-9,11,13H2,1-2H3,(H,22,26);5,7-8,10,14H,3-4,6H2,1-2H3,(H,15,18);3H,2H2,1H3;1H4/t14-,18-;8-,10-;;/m00../s1
InChIKeyHOAJHENQVNAHTJ-SCMWUKHTSA-N
MW688.87 g/mol
LogP5.47
Rot. Bonds4

About 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

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 (PubChem CID 158536686) has the molecular formula C37H52N8O5 and a molecular weight of 688.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID158536686
Molecular FormulaC37H52N8O5
Molecular Weight688.87 g/mol
Exact Mass688.41
IUPAC Namebenzyl (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
SMILESC.CCO.Cc1cn2nc([C@@H]3CC[C@H](C)CN3)cc2[nH]c1=O.Cc1cn2nc([C@@H]3CC[C@H](C)CN3C(=O)OCc3ccccc3)cc2[nH]c1=O
InChIInChI=1S/C21H24N4O3.C13H18N4O.C2H6O.CH4/c1-14-8-9-18(17-10-19-22-20(26)15(2)12-25(19)23-17)24(11-14)21(27)28-13-16-6-4-3-5-7-16;1-8-3-4-10(14-6-8)11-5-12-15-13(18)9(2)7-17(12)16-11;1-2-3;/h3-7,10,12,14,18H,8-9,11,13H2,1-2H3,(H,22,26);5,7-8,10,14H,3-4,6H2,1-2H3,(H,15,18);3H,2H2,1H3;1H4/t14-,18-;8-,10-;;/m00../s1
InChIKeyHOAJHENQVNAHTJ-SCMWUKHTSA-N
XLogP5.47
TPSA162.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.87
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CCO.Cc1cn2nc([C@@H]3CC[C@H](C)CN3)cc2[nH]c1=O.Cc1cn2nc([C@@H]3CC[C@H](C)CN3C(=O)OCc3ccccc3)cc2[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is HOAJHENQVNAHTJ-SCMWUKHTSA-N. The full InChI is InChI=1S/C21H24N4O3.C13H18N4O.C2H6O.CH4/c1-14-8-9-18(17-10-19-22-20(26)15(2)12-25(19)23-17)24(11-14)21(27)28-13-16-6-4-3-5-7-16;1-8-3-4-10(14-6-8)11-5-12-15-13(18)9(2)7-17(12)16-11;1-2-3;/h3-7,10,12,14,18H,8-9,11,13H2,1-2H3,(H,22,26);5,7-8,10,14H,3-4,6H2,1-2H3,(H,15,18);3H,2H2,1H3;1H4/t14-,18-;8-,10-;;/m00../s1.
What are the key properties of 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?
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 has a molecular weight of 688.87 g/mol, XLogP of 5.47, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158536686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).