1-[3-(hydroxymethyl)phenyl]-2,5-dimethylpyrazolidin-3-one

C12H16N2O2 — CID 84685727

IUPAC1-[3-(hydroxymethyl)phenyl]-2,5-dimethylpyrazolidin-3-one
SMILESCC1CC(=O)N(C)N1c1cccc(CO)c1
InChIInChI=1S/C12H16N2O2/c1-9-6-12(16)13(2)14(9)11-5-3-4-10(7-11)8-15/h3-5,7,9,15H,6,8H2,1-2H3
InChIKeyXQASEEGJALBYQO-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.15
Rot. Bonds2

About 1-[3-(hydroxymethyl)phenyl]-2,5-dimethylpyrazolidin-3-one

1-[3-(hydroxymethyl)phenyl]-2,5-dimethylpyrazolidin-3-one (PubChem CID 84685727) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)phenyl]-2,5-dimethylpyrazolidin-3-one.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)phenyl]-2,5-dimethylpyrazolidin-3-one
PubChem CID84685727
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name1-[3-(hydroxymethyl)phenyl]-2,5-dimethylpyrazolidin-3-one
SMILESCC1CC(=O)N(C)N1c1cccc(CO)c1
InChIInChI=1S/C12H16N2O2/c1-9-6-12(16)13(2)14(9)11-5-3-4-10(7-11)8-15/h3-5,7,9,15H,6,8H2,1-2H3
InChIKeyXQASEEGJALBYQO-UHFFFAOYSA-N
XLogP1.15
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(2-methylpyrrolidin-1-yl)phenyl]methanol
CID 104549151
4-(hydroxymethyl)-1-[3-(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168664094
4-[3-(hydroxymethyl)phenyl]morpholine-3,5-dione
CID 61328558
5-cyclopropyl-2-[3-(hydroxymethyl)phenyl]-1,2-oxazolidin-3-one
CID 105492616
1-[3-(hydroxymethyl)phenyl]-2,6-dimethylpyridin-4-one
CID 79884501
3-[3-(hydroxymethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552285
tert-butyl (2R)-4-[3-(hydroxymethyl)phenyl]-2-methylpiperazine-1-carboxylate
CID 166624874
(3-pyrrolidin-1-ylphenyl)methanol
CID 7162062
1-[3-(hydroxymethyl)phenyl]-3-methylpyrrole-2,5-dione
CID 61207713
2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid
CID 65345446
4-hydroxy-1-[3-(hydroxymethyl)phenyl]-6-methylpyridin-2-one
CID 54724201
1-[[3-(hydroxymethyl)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
CID 168709549

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)phenyl]-2,5-dimethylpyrazolidin-3-one?
The IUPAC name of 1-[3-(hydroxymethyl)phenyl]-2,5-dimethylpyrazolidin-3-one (CID 84685727) is 1-[3-(hydroxymethyl)phenyl]-2,5-dimethylpyrazolidin-3-one.
What is the SMILES notation for 1-[3-(hydroxymethyl)phenyl]-2,5-dimethylpyrazolidin-3-one?
The canonical SMILES for 1-[3-(hydroxymethyl)phenyl]-2,5-dimethylpyrazolidin-3-one is CC1CC(=O)N(C)N1c1cccc(CO)c1.
What is the InChIKey of 1-[3-(hydroxymethyl)phenyl]-2,5-dimethylpyrazolidin-3-one?
The InChIKey is XQASEEGJALBYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-9-6-12(16)13(2)14(9)11-5-3-4-10(7-11)8-15/h3-5,7,9,15H,6,8H2,1-2H3.
What are the key properties of 1-[3-(hydroxymethyl)phenyl]-2,5-dimethylpyrazolidin-3-one?
1-[3-(hydroxymethyl)phenyl]-2,5-dimethylpyrazolidin-3-one has a molecular weight of 220.27 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)phenyl]-2,5-dimethylpyrazolidin-3-one is sourced from PubChem (CID 84685727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).