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

C36H48N8O5 — CID 158041300

IUPACbenzyl (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
SMILESCCO.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/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/t14-,18-;8-,10-;/m00./s1
InChIKeyFIJQGIWNRPFXCZ-HCDDFVRBSA-N
MW672.83 g/mol
LogP4.83
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;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;6-methyl-2-[(2S,5S)-5-methylpiperidin-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one (PubChem CID 158041300) has the molecular formula C36H48N8O5 and a molecular weight of 672.83 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;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;6-methyl-2-[(2S,5S)-5-methylpiperidin-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
PubChem CID158041300
Molecular FormulaC36H48N8O5
Molecular Weight672.83 g/mol
Exact Mass672.37
IUPAC Namebenzyl (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
SMILESCCO.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/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/t14-,18-;8-,10-;/m00./s1
InChIKeyFIJQGIWNRPFXCZ-HCDDFVRBSA-N
XLogP4.83
TPSA162.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.83
LogP ≤ 54.83
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;6-methyl-2-[(2S,5S)-5-methylpiperidin-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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 (2S,5R)-2-(aminomethyl)-5-methylpiperidine-1-carboxylate
CID 125117276
benzyl (2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate
CID 169112142
benzyl (2R,3R)-3-methoxy-2-methylazetidine-1-carboxylate
CID 168975628
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl 4-[5-[(5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164751103
benzyl (5S)-5-carbamoyl-2-oxoimidazolidine-1-carboxylate
CID 143123458
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate
CID 56976616
benzyl (4R)-4-methyl-2-oxopiperidine-1-carboxylate
CID 22872591
benzyl (2S)-2-pyridin-2-ylpyrrolidine-1-carboxylate
CID 14814122
benzyl (2R,5R)-5-azido-2-methylpiperidine-1-carboxylate
CID 90196793

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;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;6-methyl-2-[(2S,5S)-5-methylpiperidin-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one (CID 158041300) is 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.
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;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;6-methyl-2-[(2S,5S)-5-methylpiperidin-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one is 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;6-methyl-2-[(2S,5S)-5-methylpiperidin-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The InChIKey is FIJQGIWNRPFXCZ-HCDDFVRBSA-N. The full InChI is InChI=1S/C21H24N4O3.C13H18N4O.C2H6O/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/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;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;6-methyl-2-[(2S,5S)-5-methylpiperidin-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one has a molecular weight of 672.83 g/mol, XLogP of 4.83, 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;6-methyl-2-[(2S,5S)-5-methylpiperidin-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 158041300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).