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

C14H21N3O — CID 117371593

IUPAC1-[2-(4-aminobutan-2-yl)phenyl]-2-methylpyrazolidin-3-one
SMILESCC(CCN)c1ccccc1N1CCC(=O)N1C
InChIInChI=1S/C14H21N3O/c1-11(7-9-15)12-5-3-4-6-13(12)17-10-8-14(18)16(17)2/h3-6,11H,7-10,15H2,1-2H3
InChIKeyBBNXKCNAEAYSCT-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.72
Rot. Bonds4

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

1-[2-(4-aminobutan-2-yl)phenyl]-2-methylpyrazolidin-3-one (PubChem CID 117371593) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[2-(4-aminobutan-2-yl)phenyl]-2-methylpyrazolidin-3-one.

Molecular Properties

Compound Name1-[2-(4-aminobutan-2-yl)phenyl]-2-methylpyrazolidin-3-one
PubChem CID117371593
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name1-[2-(4-aminobutan-2-yl)phenyl]-2-methylpyrazolidin-3-one
SMILESCC(CCN)c1ccccc1N1CCC(=O)N1C
InChIInChI=1S/C14H21N3O/c1-11(7-9-15)12-5-3-4-6-13(12)17-10-8-14(18)16(17)2/h3-6,11H,7-10,15H2,1-2H3
InChIKeyBBNXKCNAEAYSCT-UHFFFAOYSA-N
XLogP1.72
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminobutan-2-yl)phenyl]-2-methylpyrazolidin-3-one?
The IUPAC name of 1-[2-(4-aminobutan-2-yl)phenyl]-2-methylpyrazolidin-3-one (CID 117371593) is 1-[2-(4-aminobutan-2-yl)phenyl]-2-methylpyrazolidin-3-one.
What is the SMILES notation for 1-[2-(4-aminobutan-2-yl)phenyl]-2-methylpyrazolidin-3-one?
The canonical SMILES for 1-[2-(4-aminobutan-2-yl)phenyl]-2-methylpyrazolidin-3-one is CC(CCN)c1ccccc1N1CCC(=O)N1C.
What is the InChIKey of 1-[2-(4-aminobutan-2-yl)phenyl]-2-methylpyrazolidin-3-one?
The InChIKey is BBNXKCNAEAYSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-11(7-9-15)12-5-3-4-6-13(12)17-10-8-14(18)16(17)2/h3-6,11H,7-10,15H2,1-2H3.
What are the key properties of 1-[2-(4-aminobutan-2-yl)phenyl]-2-methylpyrazolidin-3-one?
1-[2-(4-aminobutan-2-yl)phenyl]-2-methylpyrazolidin-3-one has a molecular weight of 247.34 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aminobutan-2-yl)phenyl]-2-methylpyrazolidin-3-one is sourced from PubChem (CID 117371593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).