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

C12H14F3N3O3 — CID 154618002

IUPACethyl (3R,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)NC[C@@H]1c1cnn(C)c1C(F)(F)F
InChIInChI=1S/C12H14F3N3O3/c1-3-21-11(20)8-6(4-16-10(8)19)7-5-17-18(2)9(7)12(13,14)15/h5-6,8H,3-4H2,1-2H3,(H,16,19)/t6-,8-/m1/s1
InChIKeySJCNSVFHUQMDRO-HTRCEHHLSA-N
MW305.26 g/mol
LogP0.83
Rot. Bonds3

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

ethyl (3R,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylate (PubChem CID 154618002) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is ethyl (3R,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylate
PubChem CID154618002
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Nameethyl (3R,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)NC[C@@H]1c1cnn(C)c1C(F)(F)F
InChIInChI=1S/C12H14F3N3O3/c1-3-21-11(20)8-6(4-16-10(8)19)7-5-17-18(2)9(7)12(13,14)15/h5-6,8H,3-4H2,1-2H3,(H,16,19)/t6-,8-/m1/s1
InChIKeySJCNSVFHUQMDRO-HTRCEHHLSA-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'}

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Related Compounds

rac-tert-butyl (3R,4S)-4-(1,5-dimethyl-1H-pyrazol-4-yl)pyrrolidine-3-carboxylate
CID 122164061
ethyl (3R,4R)-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylate
CID 154617854
diethyl 2-[(1S)-2-(dihydroxyamino)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]propanedioate
CID 154618005
ethyl (3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylate
CID 154618020
ethyl (3R)-4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylate
CID 154618023
ethyl (3R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylate
CID 154618029
(3R,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylic acid
CID 154618036
ethyl (4R)-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylate
CID 154673845
1-Methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylic acid
CID 155024372
Diethyl 2-[2-(dihydroxyamino)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]propanedioate
CID 155024463
ethyl (3R,4S)-4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylate
CID 155196542
(3R,4S)-2-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]pyrrolidine-3-carboxylic acid
CID 155392748

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylate (CID 154618002) is ethyl (3R,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylate is CCOC(=O)[C@H]1C(=O)NC[C@@H]1c1cnn(C)c1C(F)(F)F.
What is the InChIKey of ethyl (3R,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylate?
The InChIKey is SJCNSVFHUQMDRO-HTRCEHHLSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-3-21-11(20)8-6(4-16-10(8)19)7-5-17-18(2)9(7)12(13,14)15/h5-6,8H,3-4H2,1-2H3,(H,16,19)/t6-,8-/m1/s1.
What are the key properties of ethyl (3R,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylate?
ethyl (3R,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-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,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 154618002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).