2-benzyl-5-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one

C17H21N3O3 — CID 167794712

IUPAC2-benzyl-5-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one
SMILESO=c1cc(N2CCCC(O)(CO)C2)cnn1Cc1ccccc1
InChIInChI=1S/C17H21N3O3/c21-13-17(23)7-4-8-19(12-17)15-9-16(22)20(18-10-15)11-14-5-2-1-3-6-14/h1-3,5-6,9-10,21,23H,4,7-8,11-13H2
InChIKeyGDLFLPUJHJFIAV-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.62
Rot. Bonds4

About 2-benzyl-5-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one

2-benzyl-5-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one (PubChem CID 167794712) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-benzyl-5-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-5-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one
PubChem CID167794712
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-benzyl-5-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one
SMILESO=c1cc(N2CCCC(O)(CO)C2)cnn1Cc1ccccc1
InChIInChI=1S/C17H21N3O3/c21-13-17(23)7-4-8-19(12-17)15-9-16(22)20(18-10-15)11-14-5-2-1-3-6-14/h1-3,5-6,9-10,21,23H,4,7-8,11-13H2
InChIKeyGDLFLPUJHJFIAV-UHFFFAOYSA-N
XLogP0.62
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one?
The IUPAC name of 2-benzyl-5-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one (CID 167794712) is 2-benzyl-5-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-benzyl-5-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-benzyl-5-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one is O=c1cc(N2CCCC(O)(CO)C2)cnn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-5-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one?
The InChIKey is GDLFLPUJHJFIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c21-13-17(23)7-4-8-19(12-17)15-9-16(22)20(18-10-15)11-14-5-2-1-3-6-14/h1-3,5-6,9-10,21,23H,4,7-8,11-13H2.
What are the key properties of 2-benzyl-5-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one?
2-benzyl-5-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one has a molecular weight of 315.37 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one is sourced from PubChem (CID 167794712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).