4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazolidin-3-one

C12H13F3N2O — CID 22900774

IUPAC4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazolidin-3-one
SMILESCC1(C)CN(c2ccc(C(F)(F)F)cc2)NC1=O
InChIInChI=1S/C12H13F3N2O/c1-11(2)7-17(16-10(11)18)9-5-3-8(4-6-9)12(13,14)15/h3-6H,7H2,1-2H3,(H,16,18)
InChIKeyXDKSRKJYWSBPJD-UHFFFAOYSA-N
MW258.24 g/mol
LogP2.58
Rot. Bonds1

About 4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazolidin-3-one

4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazolidin-3-one (PubChem CID 22900774) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazolidin-3-one.

Molecular Properties

Compound Name4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazolidin-3-one
PubChem CID22900774
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazolidin-3-one
SMILESCC1(C)CN(c2ccc(C(F)(F)F)cc2)NC1=O
InChIInChI=1S/C12H13F3N2O/c1-11(2)7-17(16-10(11)18)9-5-3-8(4-6-9)12(13,14)15/h3-6H,7H2,1-2H3,(H,16,18)
InChIKeyXDKSRKJYWSBPJD-UHFFFAOYSA-N
XLogP2.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazolidin-3-one?
The IUPAC name of 4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazolidin-3-one (CID 22900774) is 4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazolidin-3-one.
What is the SMILES notation for 4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazolidin-3-one?
The canonical SMILES for 4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazolidin-3-one is CC1(C)CN(c2ccc(C(F)(F)F)cc2)NC1=O.
What is the InChIKey of 4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazolidin-3-one?
The InChIKey is XDKSRKJYWSBPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-11(2)7-17(16-10(11)18)9-5-3-8(4-6-9)12(13,14)15/h3-6H,7H2,1-2H3,(H,16,18).
What are the key properties of 4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazolidin-3-one?
4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazolidin-3-one has a molecular weight of 258.24 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazolidin-3-one is sourced from PubChem (CID 22900774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).