1-[3-(4-aminobutyl)phenyl]-2-methylpyrazolidin-3-one

C14H21N3O — CID 117371641

IUPAC1-[3-(4-aminobutyl)phenyl]-2-methylpyrazolidin-3-one
SMILESCN1C(=O)CCN1c1cccc(CCCCN)c1
InChIInChI=1S/C14H21N3O/c1-16-14(18)8-10-17(16)13-7-4-6-12(11-13)5-2-3-9-15/h4,6-7,11H,2-3,5,8-10,15H2,1H3
InChIKeyXLWWBSAAASPITC-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.55
Rot. Bonds5

About 1-[3-(4-aminobutyl)phenyl]-2-methylpyrazolidin-3-one

1-[3-(4-aminobutyl)phenyl]-2-methylpyrazolidin-3-one (PubChem CID 117371641) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[3-(4-aminobutyl)phenyl]-2-methylpyrazolidin-3-one.

Molecular Properties

Compound Name1-[3-(4-aminobutyl)phenyl]-2-methylpyrazolidin-3-one
PubChem CID117371641
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name1-[3-(4-aminobutyl)phenyl]-2-methylpyrazolidin-3-one
SMILESCN1C(=O)CCN1c1cccc(CCCCN)c1
InChIInChI=1S/C14H21N3O/c1-16-14(18)8-10-17(16)13-7-4-6-12(11-13)5-2-3-9-15/h4,6-7,11H,2-3,5,8-10,15H2,1H3
InChIKeyXLWWBSAAASPITC-UHFFFAOYSA-N
XLogP1.55
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-aminobutyl)phenyl]-2-methylpyrazolidin-3-one?
The IUPAC name of 1-[3-(4-aminobutyl)phenyl]-2-methylpyrazolidin-3-one (CID 117371641) is 1-[3-(4-aminobutyl)phenyl]-2-methylpyrazolidin-3-one.
What is the SMILES notation for 1-[3-(4-aminobutyl)phenyl]-2-methylpyrazolidin-3-one?
The canonical SMILES for 1-[3-(4-aminobutyl)phenyl]-2-methylpyrazolidin-3-one is CN1C(=O)CCN1c1cccc(CCCCN)c1.
What is the InChIKey of 1-[3-(4-aminobutyl)phenyl]-2-methylpyrazolidin-3-one?
The InChIKey is XLWWBSAAASPITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-16-14(18)8-10-17(16)13-7-4-6-12(11-13)5-2-3-9-15/h4,6-7,11H,2-3,5,8-10,15H2,1H3.
What are the key properties of 1-[3-(4-aminobutyl)phenyl]-2-methylpyrazolidin-3-one?
1-[3-(4-aminobutyl)phenyl]-2-methylpyrazolidin-3-one has a molecular weight of 247.34 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-aminobutyl)phenyl]-2-methylpyrazolidin-3-one is sourced from PubChem (CID 117371641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).