5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrazolidin-3-one

C14H17F3N2O2 — CID 135055124

IUPAC5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrazolidin-3-one
SMILESCOc1ccc(C(N2NC(=O)CC2(C)C)C(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2O2/c1-13(2)8-11(20)18-19(13)12(14(15,16)17)9-4-6-10(21-3)7-5-9/h4-7,12H,8H2,1-3H3,(H,18,20)
InChIKeyWSEXLXMJBAJTRL-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.81
Rot. Bonds3

About 5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrazolidin-3-one

5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrazolidin-3-one (PubChem CID 135055124) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrazolidin-3-one.

Molecular Properties

Compound Name5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrazolidin-3-one
PubChem CID135055124
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrazolidin-3-one
SMILESCOc1ccc(C(N2NC(=O)CC2(C)C)C(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2O2/c1-13(2)8-11(20)18-19(13)12(14(15,16)17)9-4-6-10(21-3)7-5-9/h4-7,12H,8H2,1-3H3,(H,18,20)
InChIKeyWSEXLXMJBAJTRL-UHFFFAOYSA-N
XLogP2.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrazolidin-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 5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrazolidin-3-one?
The IUPAC name of 5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrazolidin-3-one (CID 135055124) is 5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrazolidin-3-one.
What is the SMILES notation for 5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrazolidin-3-one?
The canonical SMILES for 5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrazolidin-3-one is COc1ccc(C(N2NC(=O)CC2(C)C)C(F)(F)F)cc1.
What is the InChIKey of 5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrazolidin-3-one?
The InChIKey is WSEXLXMJBAJTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-13(2)8-11(20)18-19(13)12(14(15,16)17)9-4-6-10(21-3)7-5-9/h4-7,12H,8H2,1-3H3,(H,18,20).
What are the key properties of 5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrazolidin-3-one?
5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrazolidin-3-one has a molecular weight of 302.30 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrazolidin-3-one is sourced from PubChem (CID 135055124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).