3-[1-(4-cyanopyridazin-3-yl)piperidin-4-yl]oxypropanoic acid

C13H16N4O3 — CID 80508688

IUPAC3-[1-(4-cyanopyridazin-3-yl)piperidin-4-yl]oxypropanoic acid
SMILESN#Cc1ccnnc1N1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C13H16N4O3/c14-9-10-1-5-15-16-13(10)17-6-2-11(3-7-17)20-8-4-12(18)19/h1,5,11H,2-4,6-8H2,(H,18,19)
InChIKeyGTCBUUYZCDWIRX-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.81
Rot. Bonds5

About 3-[1-(4-cyanopyridazin-3-yl)piperidin-4-yl]oxypropanoic acid

3-[1-(4-cyanopyridazin-3-yl)piperidin-4-yl]oxypropanoic acid (PubChem CID 80508688) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-[1-(4-cyanopyridazin-3-yl)piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-(4-cyanopyridazin-3-yl)piperidin-4-yl]oxypropanoic acid
PubChem CID80508688
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name3-[1-(4-cyanopyridazin-3-yl)piperidin-4-yl]oxypropanoic acid
SMILESN#Cc1ccnnc1N1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C13H16N4O3/c14-9-10-1-5-15-16-13(10)17-6-2-11(3-7-17)20-8-4-12(18)19/h1,5,11H,2-4,6-8H2,(H,18,19)
InChIKeyGTCBUUYZCDWIRX-UHFFFAOYSA-N
XLogP0.81
TPSA99.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(aminomethyl)piperidin-1-yl]pyridazine-4-carbonitrile
CID 80515322
1-(4-cyanopyridazin-3-yl)azetidine-3-carboxylic acid
CID 80508256
3-(1-phenylpiperidin-4-yl)oxypropanoic acid
CID 174770729
1-(4-cyanopyridazin-3-yl)piperidine-3-carboxylic acid
CID 80507826
3-(3-hydroxypyrrolidin-1-yl)pyridazine-4-carbonitrile
CID 80509512
3-[1-(2-bromo-4-cyanophenyl)piperidin-4-yl]oxypropanoic acid
CID 82785719
3-[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]oxypropanoic acid
CID 114880180
3-(3-ethoxypiperidin-1-yl)pyridazine-4-carbonitrile
CID 80510417
3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]oxypropanoic acid
CID 63904751
1-(4-cyanopyridazin-3-yl)-4-propylpiperidine-4-carboxylic acid
CID 80508592
3-[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]oxypropanoic acid
CID 64830048
3-piperazin-1-ylpyridazine-4-carbonitrile
CID 80507407

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-cyanopyridazin-3-yl)piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-(4-cyanopyridazin-3-yl)piperidin-4-yl]oxypropanoic acid (CID 80508688) is 3-[1-(4-cyanopyridazin-3-yl)piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-(4-cyanopyridazin-3-yl)piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-(4-cyanopyridazin-3-yl)piperidin-4-yl]oxypropanoic acid is N#Cc1ccnnc1N1CCC(OCCC(=O)O)CC1.
What is the InChIKey of 3-[1-(4-cyanopyridazin-3-yl)piperidin-4-yl]oxypropanoic acid?
The InChIKey is GTCBUUYZCDWIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c14-9-10-1-5-15-16-13(10)17-6-2-11(3-7-17)20-8-4-12(18)19/h1,5,11H,2-4,6-8H2,(H,18,19).
What are the key properties of 3-[1-(4-cyanopyridazin-3-yl)piperidin-4-yl]oxypropanoic acid?
3-[1-(4-cyanopyridazin-3-yl)piperidin-4-yl]oxypropanoic acid has a molecular weight of 276.30 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-cyanopyridazin-3-yl)piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 80508688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).