benzyl (2S,5S)-2-(7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carboxylate;ethanol;7-hydroxy-2-[(2S,5S)-5-methylpiperidin-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one;methane

C35H48N8O7 — CID 158583434

IUPACbenzyl (2S,5S)-2-(7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carboxylate;ethanol;7-hydroxy-2-[(2S,5S)-5-methylpiperidin-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one;methane
SMILESC.CCO.C[C@H]1CC[C@@H](c2cc3[nH]c(=O)cc(O)n3n2)N(C(=O)OCc2ccccc2)C1.C[C@H]1CC[C@@H](c2cc3[nH]c(=O)cc(O)n3n2)NC1
InChIInChI=1S/C20H22N4O4.C12H16N4O2.C2H6O.CH4/c1-13-7-8-16(15-9-17-21-18(25)10-19(26)24(17)22-15)23(11-13)20(27)28-12-14-5-3-2-4-6-14;1-7-2-3-8(13-6-7)9-4-10-14-11(17)5-12(18)16(10)15-9;1-2-3;/h2-6,9-10,13,16,26H,7-8,11-12H2,1H3,(H,21,25);4-5,7-8,13,18H,2-3,6H2,1H3,(H,14,17);3H,2H2,1H3;1H4/t13-,16-;7-,8-;;/m00../s1
InChIKeyHTNLSHNQCSPZTB-KFGFJYRTSA-N
MW692.82 g/mol
LogP4.26
Rot. Bonds4

About benzyl (2S,5S)-2-(7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carboxylate;ethanol;7-hydroxy-2-[(2S,5S)-5-methylpiperidin-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one;methane

benzyl (2S,5S)-2-(7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carboxylate;ethanol;7-hydroxy-2-[(2S,5S)-5-methylpiperidin-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one;methane (PubChem CID 158583434) has the molecular formula C35H48N8O7 and a molecular weight of 692.82 g/mol. Its IUPAC name is benzyl (2S,5S)-2-(7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carboxylate;ethanol;7-hydroxy-2-[(2S,5S)-5-methylpiperidin-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one;methane.

Molecular Properties

Compound Namebenzyl (2S,5S)-2-(7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carboxylate;ethanol;7-hydroxy-2-[(2S,5S)-5-methylpiperidin-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one;methane
PubChem CID158583434
Molecular FormulaC35H48N8O7
Molecular Weight692.82 g/mol
Exact Mass692.36
IUPAC Namebenzyl (2S,5S)-2-(7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carboxylate;ethanol;7-hydroxy-2-[(2S,5S)-5-methylpiperidin-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one;methane
SMILESC.CCO.C[C@H]1CC[C@@H](c2cc3[nH]c(=O)cc(O)n3n2)N(C(=O)OCc2ccccc2)C1.C[C@H]1CC[C@@H](c2cc3[nH]c(=O)cc(O)n3n2)NC1
InChIInChI=1S/C20H22N4O4.C12H16N4O2.C2H6O.CH4/c1-13-7-8-16(15-9-17-21-18(25)10-19(26)24(17)22-15)23(11-13)20(27)28-12-14-5-3-2-4-6-14;1-7-2-3-8(13-6-7)9-4-10-14-11(17)5-12(18)16(10)15-9;1-2-3;/h2-6,9-10,13,16,26H,7-8,11-12H2,1H3,(H,21,25);4-5,7-8,13,18H,2-3,6H2,1H3,(H,14,17);3H,2H2,1H3;1H4/t13-,16-;7-,8-;;/m00../s1
InChIKeyHTNLSHNQCSPZTB-KFGFJYRTSA-N
XLogP4.26
TPSA202.58 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.82
LogP ≤ 54.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze benzyl (2S,5S)-2-(7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carboxylate;ethanol;7-hydroxy-2-[(2S,5S)-5-methylpiperidin-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5S)-2-(7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carboxylate;ethanol;7-hydroxy-2-[(2S,5S)-5-methylpiperidin-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one;methane?
The IUPAC name of benzyl (2S,5S)-2-(7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carboxylate;ethanol;7-hydroxy-2-[(2S,5S)-5-methylpiperidin-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one;methane (CID 158583434) is benzyl (2S,5S)-2-(7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carboxylate;ethanol;7-hydroxy-2-[(2S,5S)-5-methylpiperidin-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one;methane.
What is the SMILES notation for benzyl (2S,5S)-2-(7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carboxylate;ethanol;7-hydroxy-2-[(2S,5S)-5-methylpiperidin-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one;methane?
The canonical SMILES for benzyl (2S,5S)-2-(7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carboxylate;ethanol;7-hydroxy-2-[(2S,5S)-5-methylpiperidin-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one;methane is C.CCO.C[C@H]1CC[C@@H](c2cc3[nH]c(=O)cc(O)n3n2)N(C(=O)OCc2ccccc2)C1.C[C@H]1CC[C@@H](c2cc3[nH]c(=O)cc(O)n3n2)NC1.
What is the InChIKey of benzyl (2S,5S)-2-(7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carboxylate;ethanol;7-hydroxy-2-[(2S,5S)-5-methylpiperidin-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one;methane?
The InChIKey is HTNLSHNQCSPZTB-KFGFJYRTSA-N. The full InChI is InChI=1S/C20H22N4O4.C12H16N4O2.C2H6O.CH4/c1-13-7-8-16(15-9-17-21-18(25)10-19(26)24(17)22-15)23(11-13)20(27)28-12-14-5-3-2-4-6-14;1-7-2-3-8(13-6-7)9-4-10-14-11(17)5-12(18)16(10)15-9;1-2-3;/h2-6,9-10,13,16,26H,7-8,11-12H2,1H3,(H,21,25);4-5,7-8,13,18H,2-3,6H2,1H3,(H,14,17);3H,2H2,1H3;1H4/t13-,16-;7-,8-;;/m00../s1.
What are the key properties of benzyl (2S,5S)-2-(7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carboxylate;ethanol;7-hydroxy-2-[(2S,5S)-5-methylpiperidin-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one;methane?
benzyl (2S,5S)-2-(7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carboxylate;ethanol;7-hydroxy-2-[(2S,5S)-5-methylpiperidin-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one;methane has a molecular weight of 692.82 g/mol, XLogP of 4.26, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5S)-2-(7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carboxylate;ethanol;7-hydroxy-2-[(2S,5S)-5-methylpiperidin-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one;methane is sourced from PubChem (CID 158583434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).