1-[fluoro(phenyl)methyl]-4,4-dimethylpyrazolidin-3-one

C12H15FN2O — CID 19773715

IUPAC1-[fluoro(phenyl)methyl]-4,4-dimethylpyrazolidin-3-one
SMILESCC1(C)CN(C(F)c2ccccc2)NC1=O
InChIInChI=1S/C12H15FN2O/c1-12(2)8-15(14-11(12)16)10(13)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,14,16)
InChIKeyUNWKEFHMBJHYRF-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.03
Rot. Bonds2

About 1-[fluoro(phenyl)methyl]-4,4-dimethylpyrazolidin-3-one

1-[fluoro(phenyl)methyl]-4,4-dimethylpyrazolidin-3-one (PubChem CID 19773715) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 1-[fluoro(phenyl)methyl]-4,4-dimethylpyrazolidin-3-one.

Molecular Properties

Compound Name1-[fluoro(phenyl)methyl]-4,4-dimethylpyrazolidin-3-one
PubChem CID19773715
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name1-[fluoro(phenyl)methyl]-4,4-dimethylpyrazolidin-3-one
SMILESCC1(C)CN(C(F)c2ccccc2)NC1=O
InChIInChI=1S/C12H15FN2O/c1-12(2)8-15(14-11(12)16)10(13)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,14,16)
InChIKeyUNWKEFHMBJHYRF-UHFFFAOYSA-N
XLogP2.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 1-[fluoro(phenyl)methyl]-4,4-dimethylpyrazolidin-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 1-[fluoro(phenyl)methyl]-4,4-dimethylpyrazolidin-3-one?
The IUPAC name of 1-[fluoro(phenyl)methyl]-4,4-dimethylpyrazolidin-3-one (CID 19773715) is 1-[fluoro(phenyl)methyl]-4,4-dimethylpyrazolidin-3-one.
What is the SMILES notation for 1-[fluoro(phenyl)methyl]-4,4-dimethylpyrazolidin-3-one?
The canonical SMILES for 1-[fluoro(phenyl)methyl]-4,4-dimethylpyrazolidin-3-one is CC1(C)CN(C(F)c2ccccc2)NC1=O.
What is the InChIKey of 1-[fluoro(phenyl)methyl]-4,4-dimethylpyrazolidin-3-one?
The InChIKey is UNWKEFHMBJHYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-12(2)8-15(14-11(12)16)10(13)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,14,16).
What are the key properties of 1-[fluoro(phenyl)methyl]-4,4-dimethylpyrazolidin-3-one?
1-[fluoro(phenyl)methyl]-4,4-dimethylpyrazolidin-3-one has a molecular weight of 222.26 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[fluoro(phenyl)methyl]-4,4-dimethylpyrazolidin-3-one is sourced from PubChem (CID 19773715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).