3-[(1S)-1-[2-(1,3-benzodioxol-5-yl)ethylamino]ethyl]-1H-pyridazin-6-one

C15H17N3O3 — CID 100704980

IUPAC3-[(1S)-1-[2-(1,3-benzodioxol-5-yl)ethylamino]ethyl]-1H-pyridazin-6-one
SMILESC[C@H](NCCc1ccc2c(c1)OCO2)c1ccc(=O)[nH]n1
InChIInChI=1S/C15H17N3O3/c1-10(12-3-5-15(19)18-17-12)16-7-6-11-2-4-13-14(8-11)21-9-20-13/h2-5,8,10,16H,6-7,9H2,1H3,(H,18,19)/t10-/m0/s1
InChIKeyWVOFKTYAPBJNFV-JTQLQIEISA-N
MW287.32 g/mol
LogP1.39
Rot. Bonds5

About 3-[(1S)-1-[2-(1,3-benzodioxol-5-yl)ethylamino]ethyl]-1H-pyridazin-6-one

3-[(1S)-1-[2-(1,3-benzodioxol-5-yl)ethylamino]ethyl]-1H-pyridazin-6-one (PubChem CID 100704980) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-[(1S)-1-[2-(1,3-benzodioxol-5-yl)ethylamino]ethyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[(1S)-1-[2-(1,3-benzodioxol-5-yl)ethylamino]ethyl]-1H-pyridazin-6-one
PubChem CID100704980
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name3-[(1S)-1-[2-(1,3-benzodioxol-5-yl)ethylamino]ethyl]-1H-pyridazin-6-one
SMILESC[C@H](NCCc1ccc2c(c1)OCO2)c1ccc(=O)[nH]n1
InChIInChI=1S/C15H17N3O3/c1-10(12-3-5-15(19)18-17-12)16-7-6-11-2-4-13-14(8-11)21-9-20-13/h2-5,8,10,16H,6-7,9H2,1H3,(H,18,19)/t10-/m0/s1
InChIKeyWVOFKTYAPBJNFV-JTQLQIEISA-N
XLogP1.39
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[2-(1,3-benzodioxol-5-yl)ethylamino]ethyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[(1S)-1-[2-(1,3-benzodioxol-5-yl)ethylamino]ethyl]-1H-pyridazin-6-one (CID 100704980) is 3-[(1S)-1-[2-(1,3-benzodioxol-5-yl)ethylamino]ethyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[(1S)-1-[2-(1,3-benzodioxol-5-yl)ethylamino]ethyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[(1S)-1-[2-(1,3-benzodioxol-5-yl)ethylamino]ethyl]-1H-pyridazin-6-one is C[C@H](NCCc1ccc2c(c1)OCO2)c1ccc(=O)[nH]n1.
What is the InChIKey of 3-[(1S)-1-[2-(1,3-benzodioxol-5-yl)ethylamino]ethyl]-1H-pyridazin-6-one?
The InChIKey is WVOFKTYAPBJNFV-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10(12-3-5-15(19)18-17-12)16-7-6-11-2-4-13-14(8-11)21-9-20-13/h2-5,8,10,16H,6-7,9H2,1H3,(H,18,19)/t10-/m0/s1.
What are the key properties of 3-[(1S)-1-[2-(1,3-benzodioxol-5-yl)ethylamino]ethyl]-1H-pyridazin-6-one?
3-[(1S)-1-[2-(1,3-benzodioxol-5-yl)ethylamino]ethyl]-1H-pyridazin-6-one has a molecular weight of 287.32 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[2-(1,3-benzodioxol-5-yl)ethylamino]ethyl]-1H-pyridazin-6-one is sourced from PubChem (CID 100704980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).