5,6-diethyl-3-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridazine-4-carbonitrile

C17H20N4O2 — CID 133361154

IUPAC5,6-diethyl-3-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridazine-4-carbonitrile
SMILESCCc1nnc(NCc2cccc(OC)c2O)c(C#N)c1CC
InChIInChI=1S/C17H20N4O2/c1-4-12-13(9-18)17(21-20-14(12)5-2)19-10-11-7-6-8-15(23-3)16(11)22/h6-8,22H,4-5,10H2,1-3H3,(H,19,21)
InChIKeyHGLVHHNXTNOKDK-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.80
Rot. Bonds6

About 5,6-diethyl-3-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridazine-4-carbonitrile

5,6-diethyl-3-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridazine-4-carbonitrile (PubChem CID 133361154) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 5,6-diethyl-3-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-diethyl-3-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridazine-4-carbonitrile
PubChem CID133361154
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name5,6-diethyl-3-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridazine-4-carbonitrile
SMILESCCc1nnc(NCc2cccc(OC)c2O)c(C#N)c1CC
InChIInChI=1S/C17H20N4O2/c1-4-12-13(9-18)17(21-20-14(12)5-2)19-10-11-7-6-8-15(23-3)16(11)22/h6-8,22H,4-5,10H2,1-3H3,(H,19,21)
InChIKeyHGLVHHNXTNOKDK-UHFFFAOYSA-N
XLogP2.80
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5,6-diethyl-3-[2-(2-methoxyphenyl)propylamino]pyridazine-4-carbonitrile
CID 133361072
3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile
CID 133360711
5,6-diethyl-3-[(3-fluorophenyl)methylamino]pyridazine-4-carbonitrile
CID 80508640
3-[(4-chlorophenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile
CID 80502090
3-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methylamino]-5,6-diethylpyridazine-4-carbonitrile
CID 133374126
5,6-diethyl-3-[(5-methylthiophen-2-yl)methylamino]pyridazine-4-carbonitrile
CID 80509551
5-fluoro-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
CID 82015186
5,6-diethyl-3-(prop-2-ynylamino)pyridazine-4-carbonitrile
CID 80509398
5,6-diethyl-3-(2-methylsulfanylethylamino)pyridazine-4-carbonitrile
CID 80509565
5,6-diethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]pyridazine-4-carbonitrile
CID 91644474
5,6-diethyl-3-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)pyridazine-4-carbonitrile
CID 114694557
5,6-diethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methylamino]pyridazine-4-carbonitrile
CID 103757119

Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-3-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridazine-4-carbonitrile?
The IUPAC name of 5,6-diethyl-3-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridazine-4-carbonitrile (CID 133361154) is 5,6-diethyl-3-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-diethyl-3-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-diethyl-3-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridazine-4-carbonitrile is CCc1nnc(NCc2cccc(OC)c2O)c(C#N)c1CC.
What is the InChIKey of 5,6-diethyl-3-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridazine-4-carbonitrile?
The InChIKey is HGLVHHNXTNOKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-4-12-13(9-18)17(21-20-14(12)5-2)19-10-11-7-6-8-15(23-3)16(11)22/h6-8,22H,4-5,10H2,1-3H3,(H,19,21).
What are the key properties of 5,6-diethyl-3-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridazine-4-carbonitrile?
5,6-diethyl-3-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridazine-4-carbonitrile has a molecular weight of 312.37 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridazine-4-carbonitrile is sourced from PubChem (CID 133361154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).