3-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]propanoic acid

C12H18N4O3 — CID 123724605

IUPAC3-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]propanoic acid
SMILESCOc1ccc(N2CCN(CCC(=O)O)CC2)nn1
InChIInChI=1S/C12H18N4O3/c1-19-11-3-2-10(13-14-11)16-8-6-15(7-9-16)5-4-12(17)18/h2-3H,4-9H2,1H3,(H,17,18)
InChIKeyJHSZCJNBBKVLHF-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.08
Rot. Bonds5

About 3-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]propanoic acid

3-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]propanoic acid (PubChem CID 123724605) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]propanoic acid
PubChem CID123724605
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name3-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]propanoic acid
SMILESCOc1ccc(N2CCN(CCC(=O)O)CC2)nn1
InChIInChI=1S/C12H18N4O3/c1-19-11-3-2-10(13-14-11)16-8-6-15(7-9-16)5-4-12(17)18/h2-3H,4-9H2,1H3,(H,17,18)
InChIKeyJHSZCJNBBKVLHF-UHFFFAOYSA-N
XLogP0.08
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]propanoic acid (CID 123724605) is 3-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]propanoic acid is COc1ccc(N2CCN(CCC(=O)O)CC2)nn1.
What is the InChIKey of 3-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]propanoic acid?
The InChIKey is JHSZCJNBBKVLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-19-11-3-2-10(13-14-11)16-8-6-15(7-9-16)5-4-12(17)18/h2-3H,4-9H2,1H3,(H,17,18).
What are the key properties of 3-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]propanoic acid?
3-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]propanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 123724605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).