3-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]iminopyrazolidin-4-one

C11H11F2N3O2 — CID 136639367

IUPAC3-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]iminopyrazolidin-4-one
SMILESO=C1CNN/C1=N/c1ccc(C(O)C(F)F)cc1
InChIInChI=1S/C11H11F2N3O2/c12-10(13)9(18)6-1-3-7(4-2-6)15-11-8(17)5-14-16-11/h1-4,9-10,14,18H,5H2,(H,15,16)
InChIKeyDZZUWAHDKCEMAA-UHFFFAOYSA-N
MW255.22 g/mol
LogP0.69
Rot. Bonds3

About 3-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]iminopyrazolidin-4-one

3-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]iminopyrazolidin-4-one (PubChem CID 136639367) has the molecular formula C11H11F2N3O2 and a molecular weight of 255.22 g/mol. Its IUPAC name is 3-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]iminopyrazolidin-4-one.

Molecular Properties

Compound Name3-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]iminopyrazolidin-4-one
PubChem CID136639367
Molecular FormulaC11H11F2N3O2
Molecular Weight255.22 g/mol
Exact Mass255.08
IUPAC Name3-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]iminopyrazolidin-4-one
SMILESO=C1CNN/C1=N/c1ccc(C(O)C(F)F)cc1
InChIInChI=1S/C11H11F2N3O2/c12-10(13)9(18)6-1-3-7(4-2-6)15-11-8(17)5-14-16-11/h1-4,9-10,14,18H,5H2,(H,15,16)
InChIKeyDZZUWAHDKCEMAA-UHFFFAOYSA-N
XLogP0.69
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]iminopyrazolidin-4-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 3-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]iminopyrazolidin-4-one?
The IUPAC name of 3-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]iminopyrazolidin-4-one (CID 136639367) is 3-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]iminopyrazolidin-4-one.
What is the SMILES notation for 3-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]iminopyrazolidin-4-one?
The canonical SMILES for 3-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]iminopyrazolidin-4-one is O=C1CNN/C1=N/c1ccc(C(O)C(F)F)cc1.
What is the InChIKey of 3-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]iminopyrazolidin-4-one?
The InChIKey is DZZUWAHDKCEMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3O2/c12-10(13)9(18)6-1-3-7(4-2-6)15-11-8(17)5-14-16-11/h1-4,9-10,14,18H,5H2,(H,15,16).
What are the key properties of 3-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]iminopyrazolidin-4-one?
3-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]iminopyrazolidin-4-one has a molecular weight of 255.22 g/mol, XLogP of 0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]iminopyrazolidin-4-one is sourced from PubChem (CID 136639367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).