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

C11H14F3N3O3 — CID 154673448

IUPAC1-methyl-2-oxopyrrolidine-3-carboxylic acid;1-methyl-5-(trifluoromethyl)pyrazole
SMILESCN1CCC(C(=O)O)C1=O.Cn1nccc1C(F)(F)F
InChIInChI=1S/C6H9NO3.C5H5F3N2/c1-7-3-2-4(5(7)8)6(9)10;1-10-4(2-3-9-10)5(6,7)8/h4H,2-3H2,1H3,(H,9,10);2-3H,1H3
InChIKeyLSDMKUJJOHJKPG-UHFFFAOYSA-N
MW293.25 g/mol
LogP0.99
Rot. Bonds1

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

1-methyl-2-oxopyrrolidine-3-carboxylic acid;1-methyl-5-(trifluoromethyl)pyrazole (PubChem CID 154673448) has the molecular formula C11H14F3N3O3 and a molecular weight of 293.25 g/mol. Its IUPAC name is 1-methyl-2-oxopyrrolidine-3-carboxylic acid;1-methyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-methyl-2-oxopyrrolidine-3-carboxylic acid;1-methyl-5-(trifluoromethyl)pyrazole
PubChem CID154673448
Molecular FormulaC11H14F3N3O3
Molecular Weight293.25 g/mol
Exact Mass293.10
IUPAC Name1-methyl-2-oxopyrrolidine-3-carboxylic acid;1-methyl-5-(trifluoromethyl)pyrazole
SMILESCN1CCC(C(=O)O)C1=O.Cn1nccc1C(F)(F)F
InChIInChI=1S/C6H9NO3.C5H5F3N2/c1-7-3-2-4(5(7)8)6(9)10;1-10-4(2-3-9-10)5(6,7)8/h4H,2-3H2,1H3,(H,9,10);2-3H,1H3
InChIKeyLSDMKUJJOHJKPG-UHFFFAOYSA-N
XLogP0.99
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 50.99
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

4-[3-(Trifluoromethyl)pyrazol-1-yl]butanoic acid
CID 19620054
3-[3-(Trifluoromethyl)-1H-pyrazol-1-yl]butanoic acid
CID 43670351
1-Methyl-5-(trifluoromethyl)pyrazole;2-oxopyrrolidine-3-carboxylic acid
CID 154673436
3-Methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
CID 174764083
1-[2-[3-(Trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carboxylic acid
CID 43354136
4-[Methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid
CID 43359969
2-Methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
CID 43670352
3-[Methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid
CID 60989314
3-[Ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid
CID 61007142
2-Methyl-3-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid
CID 61598926
1-[3-(Hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 62372204
3-[Ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid
CID 62822102

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-oxopyrrolidine-3-carboxylic acid;1-methyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 1-methyl-2-oxopyrrolidine-3-carboxylic acid;1-methyl-5-(trifluoromethyl)pyrazole (CID 154673448) is 1-methyl-2-oxopyrrolidine-3-carboxylic acid;1-methyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-methyl-2-oxopyrrolidine-3-carboxylic acid;1-methyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-methyl-2-oxopyrrolidine-3-carboxylic acid;1-methyl-5-(trifluoromethyl)pyrazole is CN1CCC(C(=O)O)C1=O.Cn1nccc1C(F)(F)F.
What is the InChIKey of 1-methyl-2-oxopyrrolidine-3-carboxylic acid;1-methyl-5-(trifluoromethyl)pyrazole?
The InChIKey is LSDMKUJJOHJKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3.C5H5F3N2/c1-7-3-2-4(5(7)8)6(9)10;1-10-4(2-3-9-10)5(6,7)8/h4H,2-3H2,1H3,(H,9,10);2-3H,1H3.
What are the key properties of 1-methyl-2-oxopyrrolidine-3-carboxylic acid;1-methyl-5-(trifluoromethyl)pyrazole?
1-methyl-2-oxopyrrolidine-3-carboxylic acid;1-methyl-5-(trifluoromethyl)pyrazole has a molecular weight of 293.25 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-oxopyrrolidine-3-carboxylic acid;1-methyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 154673448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).