2-acetyl-1-(3-aminophenyl)-4,4-dimethylpyrazolidin-3-one

C13H17N3O2 — CID 91733480

IUPAC2-acetyl-1-(3-aminophenyl)-4,4-dimethylpyrazolidin-3-one
SMILESCC(=O)N1C(=O)C(C)(C)CN1c1cccc(N)c1
InChIInChI=1S/C13H17N3O2/c1-9(17)16-12(18)13(2,3)8-15(16)11-6-4-5-10(14)7-11/h4-7H,8,14H2,1-3H3
InChIKeyLCVOVJQVJXTRHK-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.41
Rot. Bonds1

About 2-acetyl-1-(3-aminophenyl)-4,4-dimethylpyrazolidin-3-one

2-acetyl-1-(3-aminophenyl)-4,4-dimethylpyrazolidin-3-one (PubChem CID 91733480) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-acetyl-1-(3-aminophenyl)-4,4-dimethylpyrazolidin-3-one.

Molecular Properties

Compound Name2-acetyl-1-(3-aminophenyl)-4,4-dimethylpyrazolidin-3-one
PubChem CID91733480
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-acetyl-1-(3-aminophenyl)-4,4-dimethylpyrazolidin-3-one
SMILESCC(=O)N1C(=O)C(C)(C)CN1c1cccc(N)c1
InChIInChI=1S/C13H17N3O2/c1-9(17)16-12(18)13(2,3)8-15(16)11-6-4-5-10(14)7-11/h4-7H,8,14H2,1-3H3
InChIKeyLCVOVJQVJXTRHK-UHFFFAOYSA-N
XLogP1.41
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phenidone
CID 7090
4-Methyl-1-phenylpyrazolidin-3-one
CID 98282
1,3,5-Tris(2,2-dimethylpropionylamino)benzene
CID 53421640
Dimezone
CID 75861
Acetamide, N-[3-(diethylamino)phenyl]-
CID 80778
4,4-Diethyl-1-phenyl-3,5-pyrazolidinedione
CID 3031300
N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 790557
1-Phenylpyrazolidine-3,5-dione
CID 268117
1-(3-Aminophenyl)pyrrolidin-2-one
CID 683956
5-Methyl-1-phenyl-3-pyrazolidinone
CID 4414330
2,2-dimethyl-N-[4-(1-pyrrolidinyl)phenyl]propanamide
CID 1480272
4-Methoxymethyl-1-phenyl-pyrazolidin-3-one
CID 14840370

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-1-(3-aminophenyl)-4,4-dimethylpyrazolidin-3-one?
The IUPAC name of 2-acetyl-1-(3-aminophenyl)-4,4-dimethylpyrazolidin-3-one (CID 91733480) is 2-acetyl-1-(3-aminophenyl)-4,4-dimethylpyrazolidin-3-one.
What is the SMILES notation for 2-acetyl-1-(3-aminophenyl)-4,4-dimethylpyrazolidin-3-one?
The canonical SMILES for 2-acetyl-1-(3-aminophenyl)-4,4-dimethylpyrazolidin-3-one is CC(=O)N1C(=O)C(C)(C)CN1c1cccc(N)c1.
What is the InChIKey of 2-acetyl-1-(3-aminophenyl)-4,4-dimethylpyrazolidin-3-one?
The InChIKey is LCVOVJQVJXTRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9(17)16-12(18)13(2,3)8-15(16)11-6-4-5-10(14)7-11/h4-7H,8,14H2,1-3H3.
What are the key properties of 2-acetyl-1-(3-aminophenyl)-4,4-dimethylpyrazolidin-3-one?
2-acetyl-1-(3-aminophenyl)-4,4-dimethylpyrazolidin-3-one has a molecular weight of 247.30 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-1-(3-aminophenyl)-4,4-dimethylpyrazolidin-3-one is sourced from PubChem (CID 91733480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).