ethyl 3-[(4-cyanopyridazin-3-yl)-ethylamino]propanoate

C12H16N4O2 — CID 14542867

IUPACethyl 3-[(4-cyanopyridazin-3-yl)-ethylamino]propanoate
SMILESCCOC(=O)CCN(CC)c1nnccc1C#N
InChIInChI=1S/C12H16N4O2/c1-3-16(8-6-11(17)18-4-2)12-10(9-13)5-7-14-15-12/h5,7H,3-4,6,8H2,1-2H3
InChIKeyKSUXCENVIQHRJK-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.13
Rot. Bonds6

About ethyl 3-[(4-cyanopyridazin-3-yl)-ethylamino]propanoate

ethyl 3-[(4-cyanopyridazin-3-yl)-ethylamino]propanoate (PubChem CID 14542867) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is ethyl 3-[(4-cyanopyridazin-3-yl)-ethylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-cyanopyridazin-3-yl)-ethylamino]propanoate
PubChem CID14542867
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Nameethyl 3-[(4-cyanopyridazin-3-yl)-ethylamino]propanoate
SMILESCCOC(=O)CCN(CC)c1nnccc1C#N
InChIInChI=1S/C12H16N4O2/c1-3-16(8-6-11(17)18-4-2)12-10(9-13)5-7-14-15-12/h5,7H,3-4,6,8H2,1-2H3
InChIKeyKSUXCENVIQHRJK-UHFFFAOYSA-N
XLogP1.13
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-cyanopyridazin-3-yl)-ethylamino]propanoate?
The IUPAC name of ethyl 3-[(4-cyanopyridazin-3-yl)-ethylamino]propanoate (CID 14542867) is ethyl 3-[(4-cyanopyridazin-3-yl)-ethylamino]propanoate.
What is the SMILES notation for ethyl 3-[(4-cyanopyridazin-3-yl)-ethylamino]propanoate?
The canonical SMILES for ethyl 3-[(4-cyanopyridazin-3-yl)-ethylamino]propanoate is CCOC(=O)CCN(CC)c1nnccc1C#N.
What is the InChIKey of ethyl 3-[(4-cyanopyridazin-3-yl)-ethylamino]propanoate?
The InChIKey is KSUXCENVIQHRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-3-16(8-6-11(17)18-4-2)12-10(9-13)5-7-14-15-12/h5,7H,3-4,6,8H2,1-2H3.
What are the key properties of ethyl 3-[(4-cyanopyridazin-3-yl)-ethylamino]propanoate?
ethyl 3-[(4-cyanopyridazin-3-yl)-ethylamino]propanoate has a molecular weight of 248.29 g/mol, XLogP of 1.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-cyanopyridazin-3-yl)-ethylamino]propanoate is sourced from PubChem (CID 14542867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).