1-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2-methylpyrazolidin-3-one

C13H19N3O2 — CID 117376612

IUPAC1-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2-methylpyrazolidin-3-one
SMILESCNCC(O)c1cccc(N2CCC(=O)N2C)c1
InChIInChI=1S/C13H19N3O2/c1-14-9-12(17)10-4-3-5-11(8-10)16-7-6-13(18)15(16)2/h3-5,8,12,14,17H,6-7,9H2,1-2H3
InChIKeyPFIXMZDTAQOPLM-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.52
Rot. Bonds4

About 1-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2-methylpyrazolidin-3-one

1-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2-methylpyrazolidin-3-one (PubChem CID 117376612) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2-methylpyrazolidin-3-one.

Molecular Properties

Compound Name1-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2-methylpyrazolidin-3-one
PubChem CID117376612
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2-methylpyrazolidin-3-one
SMILESCNCC(O)c1cccc(N2CCC(=O)N2C)c1
InChIInChI=1S/C13H19N3O2/c1-14-9-12(17)10-4-3-5-11(8-10)16-7-6-13(18)15(16)2/h3-5,8,12,14,17H,6-7,9H2,1-2H3
InChIKeyPFIXMZDTAQOPLM-UHFFFAOYSA-N
XLogP0.52
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-4-methyl-1H-imidazol-2-one
CID 117370641
(1R)-1-(3-bromophenyl)-2-(methylamino)ethanol
CID 39247726
2-(methylamino)-1-(3-nitrosophenyl)ethanol
CID 143634279
1-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]-2-(methylamino)ethanol
CID 83971882
1-[3-(4-aminobutyl)phenyl]-2-methylpyrazolidin-3-one
CID 117371641
3-[(1S)-1-hydroxy-2-(methylamino)ethyl]phenol;hydrochloride
CID 16745125
4-[3-(2-amino-1-hydroxyethyl)phenyl]-1-methylpiperazine-2,6-dione
CID 117412466
2-(methylamino)-1-[3-(methylsulfonylmethyl)phenyl]ethanol
CID 117360561
2-methyl-3-(methylamino)-N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]propanamide;hydrochloride
CID 119756000
(Z)-but-2-enedioic acid;3-[1-hydroxy-2-(methylamino)ethyl]phenol
CID 68717826
2-methyl-1-(3-piperidin-2-ylphenyl)pyrazolidin-3-one
CID 117402530
2-(methylamino)-1-(4-pyrrolidin-1-ylphenyl)ethanol
CID 21098586

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2-methylpyrazolidin-3-one?
The IUPAC name of 1-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2-methylpyrazolidin-3-one (CID 117376612) is 1-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2-methylpyrazolidin-3-one.
What is the SMILES notation for 1-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2-methylpyrazolidin-3-one?
The canonical SMILES for 1-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2-methylpyrazolidin-3-one is CNCC(O)c1cccc(N2CCC(=O)N2C)c1.
What is the InChIKey of 1-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2-methylpyrazolidin-3-one?
The InChIKey is PFIXMZDTAQOPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-14-9-12(17)10-4-3-5-11(8-10)16-7-6-13(18)15(16)2/h3-5,8,12,14,17H,6-7,9H2,1-2H3.
What are the key properties of 1-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2-methylpyrazolidin-3-one?
1-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2-methylpyrazolidin-3-one has a molecular weight of 249.31 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2-methylpyrazolidin-3-one is sourced from PubChem (CID 117376612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).