[6-[3-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl] acetate

C12H17N3O3 — CID 90332739

IUPAC[6-[3-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl] acetate
SMILESCC(=O)Oc1ccc(N2CCCC(CO)C2)nn1
InChIInChI=1S/C12H17N3O3/c1-9(17)18-12-5-4-11(13-14-12)15-6-2-3-10(7-15)8-16/h4-5,10,16H,2-3,6-8H2,1H3
InChIKeyAFFSNQAHROWNQT-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.61
Rot. Bonds3

About [6-[3-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl] acetate

[6-[3-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl] acetate (PubChem CID 90332739) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is [6-[3-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl] acetate.

Molecular Properties

Compound Name[6-[3-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl] acetate
PubChem CID90332739
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name[6-[3-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl] acetate
SMILESCC(=O)Oc1ccc(N2CCCC(CO)C2)nn1
InChIInChI=1S/C12H17N3O3/c1-9(17)18-12-5-4-11(13-14-12)15-6-2-3-10(7-15)8-16/h4-5,10,16H,2-3,6-8H2,1H3
InChIKeyAFFSNQAHROWNQT-UHFFFAOYSA-N
XLogP0.61
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-[3-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl] acetate?
The IUPAC name of [6-[3-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl] acetate (CID 90332739) is [6-[3-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl] acetate.
What is the SMILES notation for [6-[3-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl] acetate?
The canonical SMILES for [6-[3-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl] acetate is CC(=O)Oc1ccc(N2CCCC(CO)C2)nn1.
What is the InChIKey of [6-[3-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl] acetate?
The InChIKey is AFFSNQAHROWNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-9(17)18-12-5-4-11(13-14-12)15-6-2-3-10(7-15)8-16/h4-5,10,16H,2-3,6-8H2,1H3.
What are the key properties of [6-[3-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl] acetate?
[6-[3-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl] acetate has a molecular weight of 251.29 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl] acetate is sourced from PubChem (CID 90332739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).