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

C13H19F3N4O — CID 103366655

IUPAC2-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-piperidin-1-ylpyridazin-3-one
SMILESNCC(Cn1ncc(N2CCCCC2)cc1=O)C(F)(F)F
InChIInChI=1S/C13H19F3N4O/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,1-5,7,9,17H2
InChIKeyXMEHCMFQPDJPOA-UHFFFAOYSA-N
MW304.32 g/mol
LogP1.37
Rot. Bonds4

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

2-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-piperidin-1-ylpyridazin-3-one (PubChem CID 103366655) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-piperidin-1-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-piperidin-1-ylpyridazin-3-one
PubChem CID103366655
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name2-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-piperidin-1-ylpyridazin-3-one
SMILESNCC(Cn1ncc(N2CCCCC2)cc1=O)C(F)(F)F
InChIInChI=1S/C13H19F3N4O/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,1-5,7,9,17H2
InChIKeyXMEHCMFQPDJPOA-UHFFFAOYSA-N
XLogP1.37
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1-Ethyl-6-oxo-1,6-dihydropyridazin-4-YL)piperidin-4-YL]-3-methylbutanamide
CID 91924046
N-[1-(1-ethyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidyl]-2,2-dimethylpropanamide
CID 91924064
2-methyl-N-[1-(6-oxo-1H-pyridazin-4-yl)piperidin-4-yl]propanamide
CID 110876539
3-Methyl-N-[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-YL)piperidin-4-YL]butanamide
CID 110876543
2-Methyl-N-[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-YL)piperidin-4-YL]propanamide
CID 110876544
N-[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]propanamide
CID 110876546
N-[1-(1-Ethyl-6-oxo-1,6-dihydropyridazin-4-YL)piperidin-4-YL]-2-methylpropanamide
CID 110876550
N~1~-[1-(1-Ethyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidyl]propanamide
CID 110876551
5-[4-(aminomethyl)piperidin-1-yl]-2-(cyclobutylmethyl)pyridazin-3(2H)-one
CID 72900645
N-[(1R)-2-methyl-1-(trifluoromethyl)propyl]-2-[6-oxo-4-(1-piperidinyl)-1(6H)-pyridazinyl]acetamide
CID 28811050
2-methyl-5-[4-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one
CID 30936374
2-methyl-5-[4-[[[(2R)-4,4,4-trifluorobutan-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one
CID 30936377

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-piperidin-1-ylpyridazin-3-one?
The IUPAC name of 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-piperidin-1-ylpyridazin-3-one (CID 103366655) is 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-piperidin-1-ylpyridazin-3-one.
What is the SMILES notation for 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-piperidin-1-ylpyridazin-3-one?
The canonical SMILES for 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-piperidin-1-ylpyridazin-3-one is NCC(Cn1ncc(N2CCCCC2)cc1=O)C(F)(F)F.
What is the InChIKey of 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-piperidin-1-ylpyridazin-3-one?
The InChIKey is XMEHCMFQPDJPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/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,1-5,7,9,17H2.
What are the key properties of 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-piperidin-1-ylpyridazin-3-one?
2-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-piperidin-1-ylpyridazin-3-one has a molecular weight of 304.32 g/mol, XLogP of 1.37, 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-piperidin-1-ylpyridazin-3-one is sourced from PubChem (CID 103366655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).