methyl 6-[3-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylate

C12H17N3O3 — CID 60979698

IUPACmethyl 6-[3-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCCC(CO)C2)nn1
InChIInChI=1S/C12H17N3O3/c1-18-12(17)10-4-5-11(14-13-10)15-6-2-3-9(7-15)8-16/h4-5,9,16H,2-3,6-8H2,1H3
InChIKeyQFTPGEDQLVVHGH-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.47
Rot. Bonds3

About methyl 6-[3-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylate

methyl 6-[3-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylate (PubChem CID 60979698) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is methyl 6-[3-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylate
PubChem CID60979698
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Namemethyl 6-[3-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCCC(CO)C2)nn1
InChIInChI=1S/C12H17N3O3/c1-18-12(17)10-4-5-11(14-13-10)15-6-2-3-9(7-15)8-16/h4-5,9,16H,2-3,6-8H2,1H3
InChIKeyQFTPGEDQLVVHGH-UHFFFAOYSA-N
XLogP0.47
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 ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylate?
The IUPAC name of methyl 6-[3-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylate (CID 60979698) is methyl 6-[3-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-[3-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-[3-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylate is COC(=O)c1ccc(N2CCCC(CO)C2)nn1.
What is the InChIKey of methyl 6-[3-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylate?
The InChIKey is QFTPGEDQLVVHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-18-12(17)10-4-5-11(14-13-10)15-6-2-3-9(7-15)8-16/h4-5,9,16H,2-3,6-8H2,1H3.
What are the key properties of methyl 6-[3-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylate?
methyl 6-[3-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylate has a molecular weight of 251.29 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylate is sourced from PubChem (CID 60979698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).