5,6-diethyl-2-[[4-(hydroxymethyl)phenyl]methyl]-3-oxopyridazine-4-carbonitrile

C17H19N3O2 — CID 110005361

IUPAC5,6-diethyl-2-[[4-(hydroxymethyl)phenyl]methyl]-3-oxopyridazine-4-carbonitrile
SMILESCCc1nn(Cc2ccc(CO)cc2)c(=O)c(C#N)c1CC
InChIInChI=1S/C17H19N3O2/c1-3-14-15(9-18)17(22)20(19-16(14)4-2)10-12-5-7-13(11-21)8-6-12/h5-8,21H,3-4,10-11H2,1-2H3
InChIKeyJSUFIKLGRHZBAT-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.78
Rot. Bonds5

About 5,6-diethyl-2-[[4-(hydroxymethyl)phenyl]methyl]-3-oxopyridazine-4-carbonitrile

5,6-diethyl-2-[[4-(hydroxymethyl)phenyl]methyl]-3-oxopyridazine-4-carbonitrile (PubChem CID 110005361) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 5,6-diethyl-2-[[4-(hydroxymethyl)phenyl]methyl]-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-diethyl-2-[[4-(hydroxymethyl)phenyl]methyl]-3-oxopyridazine-4-carbonitrile
PubChem CID110005361
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name5,6-diethyl-2-[[4-(hydroxymethyl)phenyl]methyl]-3-oxopyridazine-4-carbonitrile
SMILESCCc1nn(Cc2ccc(CO)cc2)c(=O)c(C#N)c1CC
InChIInChI=1S/C17H19N3O2/c1-3-14-15(9-18)17(22)20(19-16(14)4-2)10-12-5-7-13(11-21)8-6-12/h5-8,21H,3-4,10-11H2,1-2H3
InChIKeyJSUFIKLGRHZBAT-UHFFFAOYSA-N
XLogP1.78
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-2-[[4-(hydroxymethyl)phenyl]methyl]-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 5,6-diethyl-2-[[4-(hydroxymethyl)phenyl]methyl]-3-oxopyridazine-4-carbonitrile (CID 110005361) is 5,6-diethyl-2-[[4-(hydroxymethyl)phenyl]methyl]-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-diethyl-2-[[4-(hydroxymethyl)phenyl]methyl]-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 5,6-diethyl-2-[[4-(hydroxymethyl)phenyl]methyl]-3-oxopyridazine-4-carbonitrile is CCc1nn(Cc2ccc(CO)cc2)c(=O)c(C#N)c1CC.
What is the InChIKey of 5,6-diethyl-2-[[4-(hydroxymethyl)phenyl]methyl]-3-oxopyridazine-4-carbonitrile?
The InChIKey is JSUFIKLGRHZBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-3-14-15(9-18)17(22)20(19-16(14)4-2)10-12-5-7-13(11-21)8-6-12/h5-8,21H,3-4,10-11H2,1-2H3.
What are the key properties of 5,6-diethyl-2-[[4-(hydroxymethyl)phenyl]methyl]-3-oxopyridazine-4-carbonitrile?
5,6-diethyl-2-[[4-(hydroxymethyl)phenyl]methyl]-3-oxopyridazine-4-carbonitrile has a molecular weight of 297.36 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-2-[[4-(hydroxymethyl)phenyl]methyl]-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 110005361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).