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

C11H12F3N3O3 — CID 154617883

IUPAC(3R,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylic acid
SMILESCN1C[C@H](c2cc(C(F)(F)F)n(C)n2)[C@@H](C(=O)O)C1=O
InChIInChI=1S/C11H12F3N3O3/c1-16-4-5(8(9(16)18)10(19)20)6-3-7(11(12,13)14)17(2)15-6/h3,5,8H,4H2,1-2H3,(H,19,20)/t5-,8-/m1/s1
InChIKeyBXDBSTTVLIADLA-SVGQVSJJSA-N
MW291.23 g/mol
LogP0.70
Rot. Bonds2

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

(3R,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 154617883) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is (3R,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylic acid
PubChem CID154617883
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Name(3R,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylic acid
SMILESCN1C[C@H](c2cc(C(F)(F)F)n(C)n2)[C@@H](C(=O)O)C1=O
InChIInChI=1S/C11H12F3N3O3/c1-16-4-5(8(9(16)18)10(19)20)6-3-7(11(12,13)14)17(2)15-6/h3,5,8H,4H2,1-2H3,(H,19,20)/t5-,8-/m1/s1
InChIKeyBXDBSTTVLIADLA-SVGQVSJJSA-N
XLogP0.70
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R,4R)-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylate
CID 154617854
1-Methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid
CID 154617878
(3S,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid
CID 154617888
(3R,4R)-4-[1-Methyl-5-(trifluoromethyl)pyrazol-3-YL]-2-oxo-pyrrolidine-3-carboxylic acid
CID 154617978
(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
3-Ethyl-6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylic acid
CID 155024369
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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylic acid (CID 154617883) is (3R,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylic acid is CN1C[C@H](c2cc(C(F)(F)F)n(C)n2)[C@@H](C(=O)O)C1=O.
What is the InChIKey of (3R,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is BXDBSTTVLIADLA-SVGQVSJJSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c1-16-4-5(8(9(16)18)10(19)20)6-3-7(11(12,13)14)17(2)15-6/h3,5,8H,4H2,1-2H3,(H,19,20)/t5-,8-/m1/s1.
What are the key properties of (3R,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylic acid?
(3R,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 291.23 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 154617883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).