2-[4-(4-cyanopyridazin-3-yl)piperazin-1-yl]acetic acid

C11H13N5O2 — CID 80507732

IUPAC2-[4-(4-cyanopyridazin-3-yl)piperazin-1-yl]acetic acid
SMILESN#Cc1ccnnc1N1CCN(CC(=O)O)CC1
InChIInChI=1S/C11H13N5O2/c12-7-9-1-2-13-14-11(9)16-5-3-15(4-6-16)8-10(17)18/h1-2H,3-6,8H2,(H,17,18)
InChIKeyJKPGYNDPUMZSLI-UHFFFAOYSA-N
MW247.26 g/mol
LogP-0.45
Rot. Bonds3

About 2-[4-(4-cyanopyridazin-3-yl)piperazin-1-yl]acetic acid

2-[4-(4-cyanopyridazin-3-yl)piperazin-1-yl]acetic acid (PubChem CID 80507732) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 2-[4-(4-cyanopyridazin-3-yl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-cyanopyridazin-3-yl)piperazin-1-yl]acetic acid
PubChem CID80507732
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name2-[4-(4-cyanopyridazin-3-yl)piperazin-1-yl]acetic acid
SMILESN#Cc1ccnnc1N1CCN(CC(=O)O)CC1
InChIInChI=1S/C11H13N5O2/c12-7-9-1-2-13-14-11(9)16-5-3-15(4-6-16)8-10(17)18/h1-2H,3-6,8H2,(H,17,18)
InChIKeyJKPGYNDPUMZSLI-UHFFFAOYSA-N
XLogP-0.45
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyanopyridazin-3-yl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(4-cyanopyridazin-3-yl)piperazin-1-yl]acetic acid (CID 80507732) is 2-[4-(4-cyanopyridazin-3-yl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-cyanopyridazin-3-yl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(4-cyanopyridazin-3-yl)piperazin-1-yl]acetic acid is N#Cc1ccnnc1N1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(4-cyanopyridazin-3-yl)piperazin-1-yl]acetic acid?
The InChIKey is JKPGYNDPUMZSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c12-7-9-1-2-13-14-11(9)16-5-3-15(4-6-16)8-10(17)18/h1-2H,3-6,8H2,(H,17,18).
What are the key properties of 2-[4-(4-cyanopyridazin-3-yl)piperazin-1-yl]acetic acid?
2-[4-(4-cyanopyridazin-3-yl)piperazin-1-yl]acetic acid has a molecular weight of 247.26 g/mol, XLogP of -0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyanopyridazin-3-yl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 80507732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).