ethyl 3-[(4-cyanopyridazin-3-yl)-propan-2-ylamino]propanoate

C13H18N4O2 — CID 14542869

IUPACethyl 3-[(4-cyanopyridazin-3-yl)-propan-2-ylamino]propanoate
SMILESCCOC(=O)CCN(c1nnccc1C#N)C(C)C
InChIInChI=1S/C13H18N4O2/c1-4-19-12(18)6-8-17(10(2)3)13-11(9-14)5-7-15-16-13/h5,7,10H,4,6,8H2,1-3H3
InChIKeyRZGJKSRRZGQCOJ-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.52
Rot. Bonds6

About ethyl 3-[(4-cyanopyridazin-3-yl)-propan-2-ylamino]propanoate

ethyl 3-[(4-cyanopyridazin-3-yl)-propan-2-ylamino]propanoate (PubChem CID 14542869) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is ethyl 3-[(4-cyanopyridazin-3-yl)-propan-2-ylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-cyanopyridazin-3-yl)-propan-2-ylamino]propanoate
PubChem CID14542869
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Nameethyl 3-[(4-cyanopyridazin-3-yl)-propan-2-ylamino]propanoate
SMILESCCOC(=O)CCN(c1nnccc1C#N)C(C)C
InChIInChI=1S/C13H18N4O2/c1-4-19-12(18)6-8-17(10(2)3)13-11(9-14)5-7-15-16-13/h5,7,10H,4,6,8H2,1-3H3
InChIKeyRZGJKSRRZGQCOJ-UHFFFAOYSA-N
XLogP1.52
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.52
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)-propan-2-ylamino]propanoate?
The IUPAC name of ethyl 3-[(4-cyanopyridazin-3-yl)-propan-2-ylamino]propanoate (CID 14542869) is ethyl 3-[(4-cyanopyridazin-3-yl)-propan-2-ylamino]propanoate.
What is the SMILES notation for ethyl 3-[(4-cyanopyridazin-3-yl)-propan-2-ylamino]propanoate?
The canonical SMILES for ethyl 3-[(4-cyanopyridazin-3-yl)-propan-2-ylamino]propanoate is CCOC(=O)CCN(c1nnccc1C#N)C(C)C.
What is the InChIKey of ethyl 3-[(4-cyanopyridazin-3-yl)-propan-2-ylamino]propanoate?
The InChIKey is RZGJKSRRZGQCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-4-19-12(18)6-8-17(10(2)3)13-11(9-14)5-7-15-16-13/h5,7,10H,4,6,8H2,1-3H3.
What are the key properties of ethyl 3-[(4-cyanopyridazin-3-yl)-propan-2-ylamino]propanoate?
ethyl 3-[(4-cyanopyridazin-3-yl)-propan-2-ylamino]propanoate has a molecular weight of 262.31 g/mol, XLogP of 1.52, 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)-propan-2-ylamino]propanoate is sourced from PubChem (CID 14542869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).