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

C11H12F3N3O3 — CID 155053945

IUPAC(3R,4R)-4-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-oxopyrrolidine-3-carboxylic acid
SMILESCn1nc(C[C@H]2CNC(=O)[C@@H]2C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C11H12F3N3O3/c1-17-7(11(12,13)14)3-6(16-17)2-5-4-15-9(18)8(5)10(19)20/h3,5,8H,2,4H2,1H3,(H,15,18)(H,19,20)/t5-,8+/m0/s1
InChIKeyQVPZDVVTFXUJMR-YLWLKBPMSA-N
MW291.23 g/mol
LogP0.43
Rot. Bonds3

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

(3R,4R)-4-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 155053945) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is (3R,4R)-4-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-oxopyrrolidine-3-carboxylic acid
PubChem CID155053945
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Name(3R,4R)-4-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-oxopyrrolidine-3-carboxylic acid
SMILESCn1nc(C[C@H]2CNC(=O)[C@@H]2C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C11H12F3N3O3/c1-17-7(11(12,13)14)3-6(16-17)2-5-4-15-9(18)8(5)10(19)20/h3,5,8H,2,4H2,1H3,(H,15,18)(H,19,20)/t5-,8+/m0/s1
InChIKeyQVPZDVVTFXUJMR-YLWLKBPMSA-N
XLogP0.43
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-oxopyrrolidine-3-carboxylic acid (CID 155053945) is (3R,4R)-4-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-oxopyrrolidine-3-carboxylic acid is Cn1nc(C[C@H]2CNC(=O)[C@@H]2C(=O)O)cc1C(F)(F)F.
What is the InChIKey of (3R,4R)-4-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is QVPZDVVTFXUJMR-YLWLKBPMSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c1-17-7(11(12,13)14)3-6(16-17)2-5-4-15-9(18)8(5)10(19)20/h3,5,8H,2,4H2,1H3,(H,15,18)(H,19,20)/t5-,8+/m0/s1.
What are the key properties of (3R,4R)-4-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-oxopyrrolidine-3-carboxylic acid?
(3R,4R)-4-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 291.23 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155053945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).