5-fluoro-4-(oxan-3-ylmethylamino)-1H-pyridazin-6-one

C10H14FN3O2 — CID 168964156

IUPAC5-fluoro-4-(oxan-3-ylmethylamino)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(NCC2CCCOC2)c1F
InChIInChI=1S/C10H14FN3O2/c11-9-8(5-13-14-10(9)15)12-4-7-2-1-3-16-6-7/h5,7H,1-4,6H2,(H2,12,14,15)
InChIKeyPNGFIQXPJYBQIZ-UHFFFAOYSA-N
MW227.24 g/mol
LogP0.75
Rot. Bonds3

About 5-fluoro-4-(oxan-3-ylmethylamino)-1H-pyridazin-6-one

5-fluoro-4-(oxan-3-ylmethylamino)-1H-pyridazin-6-one (PubChem CID 168964156) has the molecular formula C10H14FN3O2 and a molecular weight of 227.24 g/mol. Its IUPAC name is 5-fluoro-4-(oxan-3-ylmethylamino)-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-fluoro-4-(oxan-3-ylmethylamino)-1H-pyridazin-6-one
PubChem CID168964156
Molecular FormulaC10H14FN3O2
Molecular Weight227.24 g/mol
Exact Mass227.11
IUPAC Name5-fluoro-4-(oxan-3-ylmethylamino)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(NCC2CCCOC2)c1F
InChIInChI=1S/C10H14FN3O2/c11-9-8(5-13-14-10(9)15)12-4-7-2-1-3-16-6-7/h5,7H,1-4,6H2,(H2,12,14,15)
InChIKeyPNGFIQXPJYBQIZ-UHFFFAOYSA-N
XLogP0.75
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(oxan-3-ylmethylamino)-1H-pyridazin-6-one?
The IUPAC name of 5-fluoro-4-(oxan-3-ylmethylamino)-1H-pyridazin-6-one (CID 168964156) is 5-fluoro-4-(oxan-3-ylmethylamino)-1H-pyridazin-6-one.
What is the SMILES notation for 5-fluoro-4-(oxan-3-ylmethylamino)-1H-pyridazin-6-one?
The canonical SMILES for 5-fluoro-4-(oxan-3-ylmethylamino)-1H-pyridazin-6-one is O=c1[nH]ncc(NCC2CCCOC2)c1F.
What is the InChIKey of 5-fluoro-4-(oxan-3-ylmethylamino)-1H-pyridazin-6-one?
The InChIKey is PNGFIQXPJYBQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3O2/c11-9-8(5-13-14-10(9)15)12-4-7-2-1-3-16-6-7/h5,7H,1-4,6H2,(H2,12,14,15).
What are the key properties of 5-fluoro-4-(oxan-3-ylmethylamino)-1H-pyridazin-6-one?
5-fluoro-4-(oxan-3-ylmethylamino)-1H-pyridazin-6-one has a molecular weight of 227.24 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(oxan-3-ylmethylamino)-1H-pyridazin-6-one is sourced from PubChem (CID 168964156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).