5-butylimino-2-phenylpyrazolidin-3-one

C13H17N3O — CID 135497723

IUPAC5-butylimino-2-phenylpyrazolidin-3-one
SMILESCCCC/N=C1\CC(=O)N(c2ccccc2)N1
InChIInChI=1S/C13H17N3O/c1-2-3-9-14-12-10-13(17)16(15-12)11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,14,15)
InChIKeyNKMOOJXLJGAKCO-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.13
Rot. Bonds4

About 5-butylimino-2-phenylpyrazolidin-3-one

5-butylimino-2-phenylpyrazolidin-3-one (PubChem CID 135497723) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 5-butylimino-2-phenylpyrazolidin-3-one.

Molecular Properties

Compound Name5-butylimino-2-phenylpyrazolidin-3-one
PubChem CID135497723
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name5-butylimino-2-phenylpyrazolidin-3-one
SMILESCCCC/N=C1\CC(=O)N(c2ccccc2)N1
InChIInChI=1S/C13H17N3O/c1-2-3-9-14-12-10-13(17)16(15-12)11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,14,15)
InChIKeyNKMOOJXLJGAKCO-UHFFFAOYSA-N
XLogP2.13
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-butylimino-2-phenylpyrazolidin-3-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-butylimino-2-phenylpyrazolidin-3-one?
The IUPAC name of 5-butylimino-2-phenylpyrazolidin-3-one (CID 135497723) is 5-butylimino-2-phenylpyrazolidin-3-one.
What is the SMILES notation for 5-butylimino-2-phenylpyrazolidin-3-one?
The canonical SMILES for 5-butylimino-2-phenylpyrazolidin-3-one is CCCC/N=C1\CC(=O)N(c2ccccc2)N1.
What is the InChIKey of 5-butylimino-2-phenylpyrazolidin-3-one?
The InChIKey is NKMOOJXLJGAKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-2-3-9-14-12-10-13(17)16(15-12)11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,14,15).
What are the key properties of 5-butylimino-2-phenylpyrazolidin-3-one?
5-butylimino-2-phenylpyrazolidin-3-one has a molecular weight of 231.30 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylimino-2-phenylpyrazolidin-3-one is sourced from PubChem (CID 135497723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).