1-(4-tert-butylphenyl)pyrazolidine-3,5-dione

C13H16N2O2 — CID 131870982

IUPAC1-(4-tert-butylphenyl)pyrazolidine-3,5-dione
SMILESCC(C)(C)c1ccc(N2NC(=O)CC2=O)cc1
InChIInChI=1S/C13H16N2O2/c1-13(2,3)9-4-6-10(7-5-9)15-12(17)8-11(16)14-15/h4-7H,8H2,1-3H3,(H,14,16)
InChIKeyVTTWVSPIXCJXCX-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.75
Rot. Bonds1

About 1-(4-tert-butylphenyl)pyrazolidine-3,5-dione

1-(4-tert-butylphenyl)pyrazolidine-3,5-dione (PubChem CID 131870982) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)pyrazolidine-3,5-dione
PubChem CID131870982
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-(4-tert-butylphenyl)pyrazolidine-3,5-dione
SMILESCC(C)(C)c1ccc(N2NC(=O)CC2=O)cc1
InChIInChI=1S/C13H16N2O2/c1-13(2,3)9-4-6-10(7-5-9)15-12(17)8-11(16)14-15/h4-7H,8H2,1-3H3,(H,14,16)
InChIKeyVTTWVSPIXCJXCX-UHFFFAOYSA-N
XLogP1.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-(4-tert-butylphenyl)pyrazolidine-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione
CID 131870999
4-(4-tert-butylphenyl)-1-methyl-1,4-diazepan-2-one
CID 117005369
1-(4-tert-butylphenyl)-5-methylpyrrolidin-2-one
CID 70667423
1-(4-tert-butylphenyl)sulfonylpyrrolidin-2-one
CID 19811007
1-[4-(2-methylpropanoyl)phenyl]diazinane-3,6-dione
CID 164909792
1-[4-(2-aminopropan-2-yl)phenyl]piperazine-2,5-dione
CID 117370686
4-(1,4-dioxo-2,3-diazaspiro[5.5]undecan-2-yl)benzoic acid
CID 16778085
N-(2-amino-2-ethylbutyl)-4-(3,6-dioxodiazinan-1-yl)benzamide;hydrochloride
CID 119641104
1-(4-tert-butylphenyl)-5,5-dimethylpyrrolidin-3-one
CID 117018034
1-tert-butyl-4-ethenylbenzene;1-ethenylpyrrolidin-2-one
CID 70116287
[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672650
4-(4-tert-butylphenyl)-4-methylazetidin-2-one
CID 64665350

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)pyrazolidine-3,5-dione?
The IUPAC name of 1-(4-tert-butylphenyl)pyrazolidine-3,5-dione (CID 131870982) is 1-(4-tert-butylphenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for 1-(4-tert-butylphenyl)pyrazolidine-3,5-dione?
The canonical SMILES for 1-(4-tert-butylphenyl)pyrazolidine-3,5-dione is CC(C)(C)c1ccc(N2NC(=O)CC2=O)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)pyrazolidine-3,5-dione?
The InChIKey is VTTWVSPIXCJXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-13(2,3)9-4-6-10(7-5-9)15-12(17)8-11(16)14-15/h4-7H,8H2,1-3H3,(H,14,16).
What are the key properties of 1-(4-tert-butylphenyl)pyrazolidine-3,5-dione?
1-(4-tert-butylphenyl)pyrazolidine-3,5-dione has a molecular weight of 232.28 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 131870982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).