2-butyl-6-(4-ethoxyphenyl)-3-oxopyridazine-4-carbonitrile

C17H19N3O2 — CID 82447187

IUPAC2-butyl-6-(4-ethoxyphenyl)-3-oxopyridazine-4-carbonitrile
SMILESCCCCn1nc(-c2ccc(OCC)cc2)cc(C#N)c1=O
InChIInChI=1S/C17H19N3O2/c1-3-5-10-20-17(21)14(12-18)11-16(19-20)13-6-8-15(9-7-13)22-4-2/h6-9,11H,3-5,10H2,1-2H3
InChIKeyCSEKJRZUFFJRKS-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.98
Rot. Bonds6

About 2-butyl-6-(4-ethoxyphenyl)-3-oxopyridazine-4-carbonitrile

2-butyl-6-(4-ethoxyphenyl)-3-oxopyridazine-4-carbonitrile (PubChem CID 82447187) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-butyl-6-(4-ethoxyphenyl)-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-butyl-6-(4-ethoxyphenyl)-3-oxopyridazine-4-carbonitrile
PubChem CID82447187
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name2-butyl-6-(4-ethoxyphenyl)-3-oxopyridazine-4-carbonitrile
SMILESCCCCn1nc(-c2ccc(OCC)cc2)cc(C#N)c1=O
InChIInChI=1S/C17H19N3O2/c1-3-5-10-20-17(21)14(12-18)11-16(19-20)13-6-8-15(9-7-13)22-4-2/h6-9,11H,3-5,10H2,1-2H3
InChIKeyCSEKJRZUFFJRKS-UHFFFAOYSA-N
XLogP2.98
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-(4-ethoxyphenyl)-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-butyl-6-(4-ethoxyphenyl)-3-oxopyridazine-4-carbonitrile (CID 82447187) is 2-butyl-6-(4-ethoxyphenyl)-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-butyl-6-(4-ethoxyphenyl)-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-butyl-6-(4-ethoxyphenyl)-3-oxopyridazine-4-carbonitrile is CCCCn1nc(-c2ccc(OCC)cc2)cc(C#N)c1=O.
What is the InChIKey of 2-butyl-6-(4-ethoxyphenyl)-3-oxopyridazine-4-carbonitrile?
The InChIKey is CSEKJRZUFFJRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-3-5-10-20-17(21)14(12-18)11-16(19-20)13-6-8-15(9-7-13)22-4-2/h6-9,11H,3-5,10H2,1-2H3.
What are the key properties of 2-butyl-6-(4-ethoxyphenyl)-3-oxopyridazine-4-carbonitrile?
2-butyl-6-(4-ethoxyphenyl)-3-oxopyridazine-4-carbonitrile has a molecular weight of 297.36 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-(4-ethoxyphenyl)-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 82447187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).