5-phenyliminopyrazolidin-3-one

C9H9N3O — CID 135440545

IUPAC5-phenyliminopyrazolidin-3-one
SMILESO=C1C/C(=N/c2ccccc2)NN1
InChIInChI=1S/C9H9N3O/c13-9-6-8(11-12-9)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)(H,12,13)
InChIKeyGPUWDUXYXXIUCI-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.74
Rot. Bonds1

About 5-phenyliminopyrazolidin-3-one

5-phenyliminopyrazolidin-3-one (PubChem CID 135440545) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 5-phenyliminopyrazolidin-3-one.

Molecular Properties

Compound Name5-phenyliminopyrazolidin-3-one
PubChem CID135440545
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name5-phenyliminopyrazolidin-3-one
SMILESO=C1C/C(=N/c2ccccc2)NN1
InChIInChI=1S/C9H9N3O/c13-9-6-8(11-12-9)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)(H,12,13)
InChIKeyGPUWDUXYXXIUCI-UHFFFAOYSA-N
XLogP0.74
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-phenyliminopyrazolidin-3-one?
The IUPAC name of 5-phenyliminopyrazolidin-3-one (CID 135440545) is 5-phenyliminopyrazolidin-3-one.
What is the SMILES notation for 5-phenyliminopyrazolidin-3-one?
The canonical SMILES for 5-phenyliminopyrazolidin-3-one is O=C1C/C(=N/c2ccccc2)NN1.
What is the InChIKey of 5-phenyliminopyrazolidin-3-one?
The InChIKey is GPUWDUXYXXIUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c13-9-6-8(11-12-9)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)(H,12,13).
What are the key properties of 5-phenyliminopyrazolidin-3-one?
5-phenyliminopyrazolidin-3-one has a molecular weight of 175.19 g/mol, XLogP of 0.74, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyliminopyrazolidin-3-one is sourced from PubChem (CID 135440545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).