5,6-diethyl-2-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-oxopyridazine-4-carbonitrile

C17H25N3O2 — CID 111476782

IUPAC5,6-diethyl-2-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-oxopyridazine-4-carbonitrile
SMILESCCc1nn(CC2(O)CCC(C)CC2)c(=O)c(C#N)c1CC
InChIInChI=1S/C17H25N3O2/c1-4-13-14(10-18)16(21)20(19-15(13)5-2)11-17(22)8-6-12(3)7-9-17/h12,22H,4-9,11H2,1-3H3
InChIKeyZFLRSXCHMRLKGO-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.18
Rot. Bonds4

About 5,6-diethyl-2-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-oxopyridazine-4-carbonitrile

5,6-diethyl-2-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-oxopyridazine-4-carbonitrile (PubChem CID 111476782) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 5,6-diethyl-2-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-diethyl-2-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-oxopyridazine-4-carbonitrile
PubChem CID111476782
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name5,6-diethyl-2-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-oxopyridazine-4-carbonitrile
SMILESCCc1nn(CC2(O)CCC(C)CC2)c(=O)c(C#N)c1CC
InChIInChI=1S/C17H25N3O2/c1-4-13-14(10-18)16(21)20(19-15(13)5-2)11-17(22)8-6-12(3)7-9-17/h12,22H,4-9,11H2,1-3H3
InChIKeyZFLRSXCHMRLKGO-UHFFFAOYSA-N
XLogP2.18
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.18
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-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 5,6-diethyl-2-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-oxopyridazine-4-carbonitrile (CID 111476782) is 5,6-diethyl-2-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-diethyl-2-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 5,6-diethyl-2-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-oxopyridazine-4-carbonitrile is CCc1nn(CC2(O)CCC(C)CC2)c(=O)c(C#N)c1CC.
What is the InChIKey of 5,6-diethyl-2-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-oxopyridazine-4-carbonitrile?
The InChIKey is ZFLRSXCHMRLKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-4-13-14(10-18)16(21)20(19-15(13)5-2)11-17(22)8-6-12(3)7-9-17/h12,22H,4-9,11H2,1-3H3.
What are the key properties of 5,6-diethyl-2-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-oxopyridazine-4-carbonitrile?
5,6-diethyl-2-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-oxopyridazine-4-carbonitrile has a molecular weight of 303.41 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-2-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 111476782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).