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

C12H13F3N4O — CID 103368204

IUPAC3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanenitrile
SMILESN#CC(Cn1ncc(N2CCCC2)cc1=O)C(F)(F)F
InChIInChI=1S/C12H13F3N4O/c13-12(14,15)9(6-16)8-19-11(20)5-10(7-17-19)18-3-1-2-4-18/h5,7,9H,1-4,8H2
InChIKeyTYAVCLBNUCFKHF-UHFFFAOYSA-N
MW286.26 g/mol
LogP1.55
Rot. Bonds3

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

3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanenitrile (PubChem CID 103368204) has the molecular formula C12H13F3N4O and a molecular weight of 286.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanenitrile
PubChem CID103368204
Molecular FormulaC12H13F3N4O
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanenitrile
SMILESN#CC(Cn1ncc(N2CCCC2)cc1=O)C(F)(F)F
InChIInChI=1S/C12H13F3N4O/c13-12(14,15)9(6-16)8-19-11(20)5-10(7-17-19)18-3-1-2-4-18/h5,7,9H,1-4,8H2
InChIKeyTYAVCLBNUCFKHF-UHFFFAOYSA-N
XLogP1.55
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,2-difluoroethyl)-5-(1-pyrrolidinyl)-3(2H)-pyridazinone
CID 30937350
5-pyrrolidin-1-yl-2-(3,3,4,4-tetrafluorobutyl)pyridazin-3(2H)-one
CID 72868732
2-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 103366652
3,3,3-Trifluoro-2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]propanenitrile
CID 103368206
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
2-Methyl-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanenitrile
CID 113579522
2-Methyl-3-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]propanenitrile
CID 113579533
3-(6-Oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanenitrile
CID 114395619
2-(6-Oxo-4-pyrrolidin-1-ylpyridazin-1-yl)acetonitrile
CID 114395623

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanenitrile (CID 103368204) is 3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanenitrile is N#CC(Cn1ncc(N2CCCC2)cc1=O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanenitrile?
The InChIKey is TYAVCLBNUCFKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O/c13-12(14,15)9(6-16)8-19-11(20)5-10(7-17-19)18-3-1-2-4-18/h5,7,9H,1-4,8H2.
What are the key properties of 3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanenitrile?
3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanenitrile has a molecular weight of 286.26 g/mol, XLogP of 1.55, 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-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanenitrile is sourced from PubChem (CID 103368204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).