3-[[6-(3-methoxyphenyl)pyridazin-3-yl]amino]propanenitrile

C14H14N4O — CID 116971959

IUPAC3-[[6-(3-methoxyphenyl)pyridazin-3-yl]amino]propanenitrile
SMILESCOc1cccc(-c2ccc(NCCC#N)nn2)c1
InChIInChI=1S/C14H14N4O/c1-19-12-5-2-4-11(10-12)13-6-7-14(18-17-13)16-9-3-8-15/h2,4-7,10H,3,9H2,1H3,(H,16,18)
InChIKeyYARAGPMBULCNJH-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.48
Rot. Bonds5

About 3-[[6-(3-methoxyphenyl)pyridazin-3-yl]amino]propanenitrile

3-[[6-(3-methoxyphenyl)pyridazin-3-yl]amino]propanenitrile (PubChem CID 116971959) has the molecular formula C14H14N4O and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-[[6-(3-methoxyphenyl)pyridazin-3-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[6-(3-methoxyphenyl)pyridazin-3-yl]amino]propanenitrile
PubChem CID116971959
Molecular FormulaC14H14N4O
Molecular Weight254.29 g/mol
Exact Mass254.12
IUPAC Name3-[[6-(3-methoxyphenyl)pyridazin-3-yl]amino]propanenitrile
SMILESCOc1cccc(-c2ccc(NCCC#N)nn2)c1
InChIInChI=1S/C14H14N4O/c1-19-12-5-2-4-11(10-12)13-6-7-14(18-17-13)16-9-3-8-15/h2,4-7,10H,3,9H2,1H3,(H,16,18)
InChIKeyYARAGPMBULCNJH-UHFFFAOYSA-N
XLogP2.48
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[6-(4-methoxyphenyl)pyridazin-3-yl]amino]propanenitrile
CID 116971923
3-[[6-(4-fluoro-3-methylphenyl)pyridazin-3-yl]amino]propanenitrile
CID 116971924
3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]propanenitrile
CID 116971920
3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile
CID 116971919
4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile
CID 81373125
N-ethyl-6-(6-methoxynaphthalen-2-yl)pyridazin-3-amine
CID 62785536
2-[[6-(3-bromo-4-methoxyphenyl)pyridazin-3-yl]amino]acetonitrile
CID 116971838
3-[[6-(3-methylphenyl)pyridazin-3-yl]amino]propan-1-ol
CID 116971327
N-methyl-N'-[6-(3-methylphenyl)pyridazin-3-yl]propane-1,3-diamine
CID 116970734
3-[(6-ethylpyridazin-3-yl)amino]propanenitrile
CID 116971907
4-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile
CID 94757379
3-[[6-[5-(4-methoxyphenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]amino]propanenitrile
CID 3701721

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-methoxyphenyl)pyridazin-3-yl]amino]propanenitrile?
The IUPAC name of 3-[[6-(3-methoxyphenyl)pyridazin-3-yl]amino]propanenitrile (CID 116971959) is 3-[[6-(3-methoxyphenyl)pyridazin-3-yl]amino]propanenitrile.
What is the SMILES notation for 3-[[6-(3-methoxyphenyl)pyridazin-3-yl]amino]propanenitrile?
The canonical SMILES for 3-[[6-(3-methoxyphenyl)pyridazin-3-yl]amino]propanenitrile is COc1cccc(-c2ccc(NCCC#N)nn2)c1.
What is the InChIKey of 3-[[6-(3-methoxyphenyl)pyridazin-3-yl]amino]propanenitrile?
The InChIKey is YARAGPMBULCNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O/c1-19-12-5-2-4-11(10-12)13-6-7-14(18-17-13)16-9-3-8-15/h2,4-7,10H,3,9H2,1H3,(H,16,18).
What are the key properties of 3-[[6-(3-methoxyphenyl)pyridazin-3-yl]amino]propanenitrile?
3-[[6-(3-methoxyphenyl)pyridazin-3-yl]amino]propanenitrile has a molecular weight of 254.29 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-methoxyphenyl)pyridazin-3-yl]amino]propanenitrile is sourced from PubChem (CID 116971959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).