1-phenyl-4-propan-2-ylpyrazolidine-3,5-dione

C12H14N2O2 — CID 3063232

IUPAC1-phenyl-4-propan-2-ylpyrazolidine-3,5-dione
SMILESCC(C)C1C(=O)NN(c2ccccc2)C1=O
InChIInChI=1S/C12H14N2O2/c1-8(2)10-11(15)13-14(12(10)16)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,15)
InChIKeyJIPBINSRJUDMTK-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.34
Rot. Bonds2

About 1-phenyl-4-propan-2-ylpyrazolidine-3,5-dione

1-phenyl-4-propan-2-ylpyrazolidine-3,5-dione (PubChem CID 3063232) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 1-phenyl-4-propan-2-ylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-phenyl-4-propan-2-ylpyrazolidine-3,5-dione
PubChem CID3063232
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name1-phenyl-4-propan-2-ylpyrazolidine-3,5-dione
SMILESCC(C)C1C(=O)NN(c2ccccc2)C1=O
InChIInChI=1S/C12H14N2O2/c1-8(2)10-11(15)13-14(12(10)16)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,15)
InChIKeyJIPBINSRJUDMTK-UHFFFAOYSA-N
XLogP1.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.34
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-propan-2-ylpyrazolidine-3,5-dione?
The IUPAC name of 1-phenyl-4-propan-2-ylpyrazolidine-3,5-dione (CID 3063232) is 1-phenyl-4-propan-2-ylpyrazolidine-3,5-dione.
What is the SMILES notation for 1-phenyl-4-propan-2-ylpyrazolidine-3,5-dione?
The canonical SMILES for 1-phenyl-4-propan-2-ylpyrazolidine-3,5-dione is CC(C)C1C(=O)NN(c2ccccc2)C1=O.
What is the InChIKey of 1-phenyl-4-propan-2-ylpyrazolidine-3,5-dione?
The InChIKey is JIPBINSRJUDMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-8(2)10-11(15)13-14(12(10)16)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,15).
What are the key properties of 1-phenyl-4-propan-2-ylpyrazolidine-3,5-dione?
1-phenyl-4-propan-2-ylpyrazolidine-3,5-dione has a molecular weight of 218.26 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-propan-2-ylpyrazolidine-3,5-dione is sourced from PubChem (CID 3063232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).