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

C12H15FN2O — CID 15136697

IUPAC1-[(4-fluorophenyl)methyl]-4,4-dimethylpyrazolidin-3-one
SMILESCC1(C)CN(Cc2ccc(F)cc2)NC1=O
InChIInChI=1S/C12H15FN2O/c1-12(2)8-15(14-11(12)16)7-9-3-5-10(13)6-4-9/h3-6H,7-8H2,1-2H3,(H,14,16)
InChIKeyOSXLGKLZNVGQNC-UHFFFAOYSA-N
MW222.26 g/mol
LogP1.70
Rot. Bonds2

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

1-[(4-fluorophenyl)methyl]-4,4-dimethylpyrazolidin-3-one (PubChem CID 15136697) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4,4-dimethylpyrazolidin-3-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4,4-dimethylpyrazolidin-3-one
PubChem CID15136697
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name1-[(4-fluorophenyl)methyl]-4,4-dimethylpyrazolidin-3-one
SMILESCC1(C)CN(Cc2ccc(F)cc2)NC1=O
InChIInChI=1S/C12H15FN2O/c1-12(2)8-15(14-11(12)16)7-9-3-5-10(13)6-4-9/h3-6H,7-8H2,1-2H3,(H,14,16)
InChIKeyOSXLGKLZNVGQNC-UHFFFAOYSA-N
XLogP1.70
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 ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4,4-dimethylpyrazolidin-3-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4,4-dimethylpyrazolidin-3-one (CID 15136697) is 1-[(4-fluorophenyl)methyl]-4,4-dimethylpyrazolidin-3-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4,4-dimethylpyrazolidin-3-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4,4-dimethylpyrazolidin-3-one is CC1(C)CN(Cc2ccc(F)cc2)NC1=O.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4,4-dimethylpyrazolidin-3-one?
The InChIKey is OSXLGKLZNVGQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-12(2)8-15(14-11(12)16)7-9-3-5-10(13)6-4-9/h3-6H,7-8H2,1-2H3,(H,14,16).
What are the key properties of 1-[(4-fluorophenyl)methyl]-4,4-dimethylpyrazolidin-3-one?
1-[(4-fluorophenyl)methyl]-4,4-dimethylpyrazolidin-3-one has a molecular weight of 222.26 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4,4-dimethylpyrazolidin-3-one is sourced from PubChem (CID 15136697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).