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

C10H10F3N3O3 — CID 154618036

IUPAC(3R,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylic acid
SMILESCn1ncc([C@H]2CNC(=O)[C@@H]2C(=O)O)c1C(F)(F)F
InChIInChI=1S/C10H10F3N3O3/c1-16-7(10(11,12)13)5(3-15-16)4-2-14-8(17)6(4)9(18)19/h3-4,6H,2H2,1H3,(H,14,17)(H,18,19)/t4-,6-/m1/s1
InChIKeyXSGIGGDYPVWJCQ-INEUFUBQSA-N
MW277.20 g/mol
LogP0.35
Rot. Bonds2

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

(3R,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 154618036) has the molecular formula C10H10F3N3O3 and a molecular weight of 277.20 g/mol. Its IUPAC name is (3R,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylic acid
PubChem CID154618036
Molecular FormulaC10H10F3N3O3
Molecular Weight277.20 g/mol
Exact Mass277.07
IUPAC Name(3R,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylic acid
SMILESCn1ncc([C@H]2CNC(=O)[C@@H]2C(=O)O)c1C(F)(F)F
InChIInChI=1S/C10H10F3N3O3/c1-16-7(10(11,12)13)5(3-15-16)4-2-14-8(17)6(4)9(18)19/h3-4,6H,2H2,1H3,(H,14,17)(H,18,19)/t4-,6-/m1/s1
InChIKeyXSGIGGDYPVWJCQ-INEUFUBQSA-N
XLogP0.35
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 50.35
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,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylic acid (CID 154618036) is (3R,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylic acid is Cn1ncc([C@H]2CNC(=O)[C@@H]2C(=O)O)c1C(F)(F)F.
What is the InChIKey of (3R,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is XSGIGGDYPVWJCQ-INEUFUBQSA-N. The full InChI is InChI=1S/C10H10F3N3O3/c1-16-7(10(11,12)13)5(3-15-16)4-2-14-8(17)6(4)9(18)19/h3-4,6H,2H2,1H3,(H,14,17)(H,18,19)/t4-,6-/m1/s1.
What are the key properties of (3R,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylic acid?
(3R,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 277.20 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 154618036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).