ethyl 4-[6-(diethylamino)pyridazin-3-yl]benzoate

C17H21N3O2 — CID 71528507

IUPACethyl 4-[6-(diethylamino)pyridazin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(N(CC)CC)nn2)cc1
InChIInChI=1S/C17H21N3O2/c1-4-20(5-2)16-12-11-15(18-19-16)13-7-9-14(10-8-13)17(21)22-6-3/h7-12H,4-6H2,1-3H3
InChIKeyNZDSNDGRSORZSE-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.17
Rot. Bonds6

About ethyl 4-[6-(diethylamino)pyridazin-3-yl]benzoate

ethyl 4-[6-(diethylamino)pyridazin-3-yl]benzoate (PubChem CID 71528507) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is ethyl 4-[6-(diethylamino)pyridazin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[6-(diethylamino)pyridazin-3-yl]benzoate
PubChem CID71528507
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Nameethyl 4-[6-(diethylamino)pyridazin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(N(CC)CC)nn2)cc1
InChIInChI=1S/C17H21N3O2/c1-4-20(5-2)16-12-11-15(18-19-16)13-7-9-14(10-8-13)17(21)22-6-3/h7-12H,4-6H2,1-3H3
InChIKeyNZDSNDGRSORZSE-UHFFFAOYSA-N
XLogP3.17
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(diethylamino)pyridazin-3-yl]benzoate?
The IUPAC name of ethyl 4-[6-(diethylamino)pyridazin-3-yl]benzoate (CID 71528507) is ethyl 4-[6-(diethylamino)pyridazin-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[6-(diethylamino)pyridazin-3-yl]benzoate?
The canonical SMILES for ethyl 4-[6-(diethylamino)pyridazin-3-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(N(CC)CC)nn2)cc1.
What is the InChIKey of ethyl 4-[6-(diethylamino)pyridazin-3-yl]benzoate?
The InChIKey is NZDSNDGRSORZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-4-20(5-2)16-12-11-15(18-19-16)13-7-9-14(10-8-13)17(21)22-6-3/h7-12H,4-6H2,1-3H3.
What are the key properties of ethyl 4-[6-(diethylamino)pyridazin-3-yl]benzoate?
ethyl 4-[6-(diethylamino)pyridazin-3-yl]benzoate has a molecular weight of 299.37 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(diethylamino)pyridazin-3-yl]benzoate is sourced from PubChem (CID 71528507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).