4-chloro-5-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-2-propan-2-ylpyridazin-3-one

C16H19ClFN5O — CID 171999900

IUPAC4-chloro-5-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(N2CCN(c3cccc(F)n3)CC2)c(Cl)c1=O
InChIInChI=1S/C16H19ClFN5O/c1-11(2)23-16(24)15(17)12(10-19-23)21-6-8-22(9-7-21)14-5-3-4-13(18)20-14/h3-5,10-11H,6-9H2,1-2H3
InChIKeyZLYPJAMBIZUBAE-UHFFFAOYSA-N
MW351.81 g/mol
LogP2.34
Rot. Bonds3

About 4-chloro-5-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-2-propan-2-ylpyridazin-3-one

4-chloro-5-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-2-propan-2-ylpyridazin-3-one (PubChem CID 171999900) has the molecular formula C16H19ClFN5O and a molecular weight of 351.81 g/mol. Its IUPAC name is 4-chloro-5-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-2-propan-2-ylpyridazin-3-one
PubChem CID171999900
Molecular FormulaC16H19ClFN5O
Molecular Weight351.81 g/mol
Exact Mass351.13
IUPAC Name4-chloro-5-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(N2CCN(c3cccc(F)n3)CC2)c(Cl)c1=O
InChIInChI=1S/C16H19ClFN5O/c1-11(2)23-16(24)15(17)12(10-19-23)21-6-8-22(9-7-21)14-5-3-4-13(18)20-14/h3-5,10-11H,6-9H2,1-2H3
InChIKeyZLYPJAMBIZUBAE-UHFFFAOYSA-N
XLogP2.34
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-2-propan-2-ylpyridazin-3-one (CID 171999900) is 4-chloro-5-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(N2CCN(c3cccc(F)n3)CC2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-2-propan-2-ylpyridazin-3-one?
The InChIKey is ZLYPJAMBIZUBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN5O/c1-11(2)23-16(24)15(17)12(10-19-23)21-6-8-22(9-7-21)14-5-3-4-13(18)20-14/h3-5,10-11H,6-9H2,1-2H3.
What are the key properties of 4-chloro-5-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-2-propan-2-ylpyridazin-3-one?
4-chloro-5-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-2-propan-2-ylpyridazin-3-one has a molecular weight of 351.81 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 171999900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).