3-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanoic acid

C16H19ClN6O2 — CID 166643495

IUPAC3-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanoic acid
SMILESNc1nnc(Cl)cc1N1CCN(c2cc(CCC(=O)O)ccn2)CC1
InChIInChI=1S/C16H19ClN6O2/c17-13-10-12(16(18)21-20-13)22-5-7-23(8-6-22)14-9-11(3-4-19-14)1-2-15(24)25/h3-4,9-10H,1-2,5-8H2,(H2,18,21)(H,24,25)
InChIKeyCZPCXFKGDZYKOP-UHFFFAOYSA-N
MW362.82 g/mol
LogP1.45
Rot. Bonds5

About 3-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanoic acid

3-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanoic acid (PubChem CID 166643495) has the molecular formula C16H19ClN6O2 and a molecular weight of 362.82 g/mol. Its IUPAC name is 3-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanoic acid
PubChem CID166643495
Molecular FormulaC16H19ClN6O2
Molecular Weight362.82 g/mol
Exact Mass362.13
IUPAC Name3-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanoic acid
SMILESNc1nnc(Cl)cc1N1CCN(c2cc(CCC(=O)O)ccn2)CC1
InChIInChI=1S/C16H19ClN6O2/c17-13-10-12(16(18)21-20-13)22-5-7-23(8-6-22)14-9-11(3-4-19-14)1-2-15(24)25/h3-4,9-10H,1-2,5-8H2,(H2,18,21)(H,24,25)
InChIKeyCZPCXFKGDZYKOP-UHFFFAOYSA-N
XLogP1.45
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanoic acid?
The IUPAC name of 3-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanoic acid (CID 166643495) is 3-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanoic acid?
The canonical SMILES for 3-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanoic acid is Nc1nnc(Cl)cc1N1CCN(c2cc(CCC(=O)O)ccn2)CC1.
What is the InChIKey of 3-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanoic acid?
The InChIKey is CZPCXFKGDZYKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN6O2/c17-13-10-12(16(18)21-20-13)22-5-7-23(8-6-22)14-9-11(3-4-19-14)1-2-15(24)25/h3-4,9-10H,1-2,5-8H2,(H2,18,21)(H,24,25).
What are the key properties of 3-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanoic acid?
3-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanoic acid has a molecular weight of 362.82 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanoic acid is sourced from PubChem (CID 166643495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).