ethyl (3R,4R)-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylate

C12H14F3N3O3 — CID 154617854

IUPACethyl (3R,4R)-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)NC[C@@H]1c1cc(C(F)(F)F)n(C)n1
InChIInChI=1S/C12H14F3N3O3/c1-3-21-11(20)9-6(5-16-10(9)19)7-4-8(12(13,14)15)18(2)17-7/h4,6,9H,3,5H2,1-2H3,(H,16,19)/t6-,9-/m1/s1
InChIKeyXZWYPDBOUJUGFL-HZGVNTEJSA-N
MW305.26 g/mol
LogP0.83
Rot. Bonds3

About ethyl (3R,4R)-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylate

ethyl (3R,4R)-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylate (PubChem CID 154617854) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is ethyl (3R,4R)-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylate
PubChem CID154617854
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Nameethyl (3R,4R)-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)NC[C@@H]1c1cc(C(F)(F)F)n(C)n1
InChIInChI=1S/C12H14F3N3O3/c1-3-21-11(20)9-6(5-16-10(9)19)7-4-8(12(13,14)15)18(2)17-7/h4,6,9H,3,5H2,1-2H3,(H,16,19)/t6-,9-/m1/s1
InChIKeyXZWYPDBOUJUGFL-HZGVNTEJSA-N
XLogP0.83
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (3R,4R)-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylic acid
CID 154617883
(3R,4R)-4-[1-Methyl-5-(trifluoromethyl)pyrazol-3-YL]-2-oxo-pyrrolidine-3-carboxylic acid
CID 154617978
ethyl (3R,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylate
CID 154618002
(3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylic acid
CID 154618008
ethyl (3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylate
CID 154618020
ethyl (3R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylate
CID 154618029
ethyl (4R)-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylate
CID 154673845
1-Methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylic acid
CID 155024409
(3R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylic acid
CID 155024480
(3R,4R)-4-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-oxopyrrolidine-3-carboxylic acid
CID 155053945
1-Methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide
CID 162533373
4-[1-Methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide
CID 162617452

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R,4R)-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylate (CID 154617854) is ethyl (3R,4R)-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4R)-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylate is CCOC(=O)[C@H]1C(=O)NC[C@@H]1c1cc(C(F)(F)F)n(C)n1.
What is the InChIKey of ethyl (3R,4R)-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylate?
The InChIKey is XZWYPDBOUJUGFL-HZGVNTEJSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-3-21-11(20)9-6(5-16-10(9)19)7-4-8(12(13,14)15)18(2)17-7/h4,6,9H,3,5H2,1-2H3,(H,16,19)/t6-,9-/m1/s1.
What are the key properties of ethyl (3R,4R)-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylate?
ethyl (3R,4R)-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylate has a molecular weight of 305.26 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 154617854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).