1-methyl-5-(trifluoromethyl)pyrazole;2-oxopyrrolidine-3-carboxylic acid

C10H12F3N3O3 — CID 154673436

IUPAC1-methyl-5-(trifluoromethyl)pyrazole;2-oxopyrrolidine-3-carboxylic acid
SMILESCn1nccc1C(F)(F)F.O=C(O)C1CCNC1=O
InChIInChI=1S/C5H5F3N2.C5H7NO3/c1-10-4(2-3-9-10)5(6,7)8;7-4-3(5(8)9)1-2-6-4/h2-3H,1H3;3H,1-2H2,(H,6,7)(H,8,9)
InChIKeyRQZHYBQCZIGLMV-UHFFFAOYSA-N
MW279.22 g/mol
LogP0.65
Rot. Bonds1

About 1-methyl-5-(trifluoromethyl)pyrazole;2-oxopyrrolidine-3-carboxylic acid

1-methyl-5-(trifluoromethyl)pyrazole;2-oxopyrrolidine-3-carboxylic acid (PubChem CID 154673436) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is 1-methyl-5-(trifluoromethyl)pyrazole;2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-(trifluoromethyl)pyrazole;2-oxopyrrolidine-3-carboxylic acid
PubChem CID154673436
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Name1-methyl-5-(trifluoromethyl)pyrazole;2-oxopyrrolidine-3-carboxylic acid
SMILESCn1nccc1C(F)(F)F.O=C(O)C1CCNC1=O
InChIInChI=1S/C5H5F3N2.C5H7NO3/c1-10-4(2-3-9-10)5(6,7)8;7-4-3(5(8)9)1-2-6-4/h2-3H,1H3;3H,1-2H2,(H,6,7)(H,8,9)
InChIKeyRQZHYBQCZIGLMV-UHFFFAOYSA-N
XLogP0.65
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 50.65
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 1-methyl-5-(trifluoromethyl)pyrazole;2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-methyl-5-(trifluoromethyl)pyrazole;2-oxopyrrolidine-3-carboxylic acid (CID 154673436) is 1-methyl-5-(trifluoromethyl)pyrazole;2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-methyl-5-(trifluoromethyl)pyrazole;2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-methyl-5-(trifluoromethyl)pyrazole;2-oxopyrrolidine-3-carboxylic acid is Cn1nccc1C(F)(F)F.O=C(O)C1CCNC1=O.
What is the InChIKey of 1-methyl-5-(trifluoromethyl)pyrazole;2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is RQZHYBQCZIGLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N2.C5H7NO3/c1-10-4(2-3-9-10)5(6,7)8;7-4-3(5(8)9)1-2-6-4/h2-3H,1H3;3H,1-2H2,(H,6,7)(H,8,9).
What are the key properties of 1-methyl-5-(trifluoromethyl)pyrazole;2-oxopyrrolidine-3-carboxylic acid?
1-methyl-5-(trifluoromethyl)pyrazole;2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 279.22 g/mol, XLogP of 0.65, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(trifluoromethyl)pyrazole;2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 154673436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).