3,3,3-trifluoro-2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]propanenitrile

C13H15F3N4O — CID 103368206

IUPAC3,3,3-trifluoro-2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]propanenitrile
SMILESN#CC(Cn1ncc(N2CCCCC2)cc1=O)C(F)(F)F
InChIInChI=1S/C13H15F3N4O/c14-13(15,16)10(7-17)9-20-12(21)6-11(8-18-20)19-4-2-1-3-5-19/h6,8,10H,1-5,9H2
InChIKeyLKVZWYSYNXYJAQ-UHFFFAOYSA-N
MW300.28 g/mol
LogP1.94
Rot. Bonds3

About 3,3,3-trifluoro-2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]propanenitrile

3,3,3-trifluoro-2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]propanenitrile (PubChem CID 103368206) has the molecular formula C13H15F3N4O and a molecular weight of 300.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]propanenitrile
PubChem CID103368206
Molecular FormulaC13H15F3N4O
Molecular Weight300.28 g/mol
Exact Mass300.12
IUPAC Name3,3,3-trifluoro-2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]propanenitrile
SMILESN#CC(Cn1ncc(N2CCCCC2)cc1=O)C(F)(F)F
InChIInChI=1S/C13H15F3N4O/c14-13(15,16)10(7-17)9-20-12(21)6-11(8-18-20)19-4-2-1-3-5-19/h6,8,10H,1-5,9H2
InChIKeyLKVZWYSYNXYJAQ-UHFFFAOYSA-N
XLogP1.94
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-5-piperidin-1-ylpyridazin-3-one
CID 103366655
3,3,3-Trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanenitrile
CID 103368204
3,3,3-Trifluoro-2-[(4-morpholin-4-yl-6-oxopyridazin-1-yl)methyl]propanenitrile
CID 103368205
2-[[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanenitrile
CID 103368208
2-[[4-(Diethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanenitrile
CID 103368209
3,3,3-Trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanenitrile
CID 103368210
2-[[4-(Dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanenitrile
CID 113807739
3-[4-(3-Methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanenitrile
CID 113579537
3-(6-Oxo-4-piperidin-1-ylpyridazin-1-yl)propanenitrile
CID 114395662
2-(6-Oxo-4-piperidin-1-ylpyridazin-1-yl)acetonitrile
CID 114395663
4-(6-Oxo-4-piperidin-1-ylpyridazin-1-yl)butanenitrile
CID 114395664
2,2-Dimethyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)butanenitrile
CID 114395665

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]propanenitrile (CID 103368206) is 3,3,3-trifluoro-2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]propanenitrile is N#CC(Cn1ncc(N2CCCCC2)cc1=O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]propanenitrile?
The InChIKey is LKVZWYSYNXYJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O/c14-13(15,16)10(7-17)9-20-12(21)6-11(8-18-20)19-4-2-1-3-5-19/h6,8,10H,1-5,9H2.
What are the key properties of 3,3,3-trifluoro-2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]propanenitrile?
3,3,3-trifluoro-2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]propanenitrile has a molecular weight of 300.28 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]propanenitrile is sourced from PubChem (CID 103368206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).