3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propanoic acid

C12H16ClN3O2 — CID 55049699

IUPAC3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(c2ccc(Cl)nn2)CC1
InChIInChI=1S/C12H16ClN3O2/c13-10-2-3-11(15-14-10)16-7-5-9(6-8-16)1-4-12(17)18/h2-3,9H,1,4-8H2,(H,17,18)
InChIKeyJXEBXAANWBDCEX-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.21
Rot. Bonds4

About 3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propanoic acid

3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propanoic acid (PubChem CID 55049699) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propanoic acid
PubChem CID55049699
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(c2ccc(Cl)nn2)CC1
InChIInChI=1S/C12H16ClN3O2/c13-10-2-3-11(15-14-10)16-7-5-9(6-8-16)1-4-12(17)18/h2-3,9H,1,4-8H2,(H,17,18)
InChIKeyJXEBXAANWBDCEX-UHFFFAOYSA-N
XLogP2.21
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]acetamide
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CID 114799166
[(3R)-1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]methanol
CID 94407878
CID 59303878
CID 59303878
[(3S)-1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]methanamine
CID 94342103
3-(1-pyrimidin-2-ylpiperidin-4-yl)propanoic acid
CID 62216311
1-(6-chloropyridazin-3-yl)azepan-4-ol
CID 130608611
3-[1-(6-amino-5-nitro-2-pyridinyl)piperidin-4-yl]propanoic acid
CID 79826424
2-[(3R,4S)-1-(6-chloropyridazin-3-yl)-3-methylpiperidin-4-yl]ethanol
CID 54099591
3-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]propanoic acid
CID 62218201
ethyl N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]carbamate
CID 15124700
ethyl 4-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methoxy]benzoate
CID 14989326

Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propanoic acid (CID 55049699) is 3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(c2ccc(Cl)nn2)CC1.
What is the InChIKey of 3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propanoic acid?
The InChIKey is JXEBXAANWBDCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c13-10-2-3-11(15-14-10)16-7-5-9(6-8-16)1-4-12(17)18/h2-3,9H,1,4-8H2,(H,17,18).
What are the key properties of 3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propanoic acid?
3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propanoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propanoic acid is sourced from PubChem (CID 55049699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).