2-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-pyrrolidin-1-ylpyridazin-3-one

C12H17F3N4O — CID 103366652

IUPAC2-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-pyrrolidin-1-ylpyridazin-3-one
SMILESNCC(Cn1ncc(N2CCCC2)cc1=O)C(F)(F)F
InChIInChI=1S/C12H17F3N4O/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,1-4,6,8,16H2
InChIKeyYACOGSHFIYBHHY-UHFFFAOYSA-N
MW290.29 g/mol
LogP0.98
Rot. Bonds4

About 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-pyrrolidin-1-ylpyridazin-3-one

2-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-pyrrolidin-1-ylpyridazin-3-one (PubChem CID 103366652) has the molecular formula C12H17F3N4O and a molecular weight of 290.29 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-pyrrolidin-1-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-pyrrolidin-1-ylpyridazin-3-one
PubChem CID103366652
Molecular FormulaC12H17F3N4O
Molecular Weight290.29 g/mol
Exact Mass290.14
IUPAC Name2-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-pyrrolidin-1-ylpyridazin-3-one
SMILESNCC(Cn1ncc(N2CCCC2)cc1=O)C(F)(F)F
InChIInChI=1S/C12H17F3N4O/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,1-4,6,8,16H2
InChIKeyYACOGSHFIYBHHY-UHFFFAOYSA-N
XLogP0.98
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 50.98
H-Bond Donors ≤ 51
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-(pyrrolidin-3-ylmethyl)pyridazin-3(2H)-one
CID 72876309
1,1,1-trifluoro-N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]methanesulfonamide
CID 45191688
5-pyrrolidin-1-yl-2-(3,3,4,4-tetrafluorobutyl)pyridazin-3(2H)-one
CID 72868732
2-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-5-(dimethylamino)pyridazin-3-one
CID 103366653
2-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-5-piperidin-1-ylpyridazin-3-one
CID 103366655
2-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-5-[ethyl(methyl)amino]pyridazin-3-one
CID 103366657
2-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-5-(diethylamino)pyridazin-3-one
CID 103366658
2-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-5-[methyl(propyl)amino]pyridazin-3-one
CID 103366659
3,3,3-Trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanenitrile
CID 103368204
3,3,3-Trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanethioamide
CID 103369001
2-[[4-(Diethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanethioamide
CID 103369004

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-pyrrolidin-1-ylpyridazin-3-one?
The IUPAC name of 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-pyrrolidin-1-ylpyridazin-3-one (CID 103366652) is 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-pyrrolidin-1-ylpyridazin-3-one.
What is the SMILES notation for 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-pyrrolidin-1-ylpyridazin-3-one?
The canonical SMILES for 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-pyrrolidin-1-ylpyridazin-3-one is NCC(Cn1ncc(N2CCCC2)cc1=O)C(F)(F)F.
What is the InChIKey of 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-pyrrolidin-1-ylpyridazin-3-one?
The InChIKey is YACOGSHFIYBHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O/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,1-4,6,8,16H2.
What are the key properties of 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-pyrrolidin-1-ylpyridazin-3-one?
2-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-pyrrolidin-1-ylpyridazin-3-one has a molecular weight of 290.29 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-pyrrolidin-1-ylpyridazin-3-one is sourced from PubChem (CID 103366652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).