2-[3-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid

C12H17N3O3 — CID 56921788

IUPAC2-[3-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid
SMILESCC1CCN(c2ccc(=O)n(CC(=O)O)n2)CC1
InChIInChI=1S/C12H17N3O3/c1-9-4-6-14(7-5-9)10-2-3-11(16)15(13-10)8-12(17)18/h2-3,9H,4-8H2,1H3,(H,17,18)
InChIKeyQBBQCPUGFKERPJ-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.56
Rot. Bonds3

About 2-[3-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid

2-[3-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid (PubChem CID 56921788) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[3-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid
PubChem CID56921788
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-[3-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid
SMILESCC1CCN(c2ccc(=O)n(CC(=O)O)n2)CC1
InChIInChI=1S/C12H17N3O3/c1-9-4-6-14(7-5-9)10-2-3-11(16)15(13-10)8-12(17)18/h2-3,9H,4-8H2,1H3,(H,17,18)
InChIKeyQBBQCPUGFKERPJ-UHFFFAOYSA-N
XLogP0.56
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid?
The IUPAC name of 2-[3-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid (CID 56921788) is 2-[3-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid is CC1CCN(c2ccc(=O)n(CC(=O)O)n2)CC1.
What is the InChIKey of 2-[3-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid?
The InChIKey is QBBQCPUGFKERPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-9-4-6-14(7-5-9)10-2-3-11(16)15(13-10)8-12(17)18/h2-3,9H,4-8H2,1H3,(H,17,18).
What are the key properties of 2-[3-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid?
2-[3-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid has a molecular weight of 251.29 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid is sourced from PubChem (CID 56921788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).