methyl 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate

C11H12F3N3O3 — CID 168694018

IUPACmethyl 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cc(C(F)(F)F)nn2C)C1
InChIInChI=1S/C11H12F3N3O3/c1-16-8(4-7(15-16)11(12,13)14)17-5-6(3-9(17)18)10(19)20-2/h4,6H,3,5H2,1-2H3
InChIKeyWUPLBWXEFKHFBW-UHFFFAOYSA-N
MW291.23 g/mol
LogP0.96
Rot. Bonds2

About methyl 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate

methyl 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 168694018) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is methyl 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate
PubChem CID168694018
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Namemethyl 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cc(C(F)(F)F)nn2C)C1
InChIInChI=1S/C11H12F3N3O3/c1-16-8(4-7(15-16)11(12,13)14)17-5-6(3-9(17)18)10(19)20-2/h4,6H,3,5H2,1-2H3
InChIKeyWUPLBWXEFKHFBW-UHFFFAOYSA-N
XLogP0.96
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]butanoic acid
CID 118165650
(4R)-5-hydroxy-3,4-dimethyl-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyrrolidin-2-one
CID 142474443
1-[1-Methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid
CID 172551623
N-(2,5-dimethylpyrazol-3-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 45814677
(3R)-N-(2,5-dimethylpyrazol-3-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 93613338
(3S)-N-(2,5-dimethylpyrazol-3-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 93613339
(3S,4S)-1-[(1-butan-2-yl-5-methylpyrazol-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122088866
1-[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidine-2,4-dione
CID 168493884
4-Ethynyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one
CID 168501468
4-(Bromomethyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one
CID 168504791
4-(Chloromethyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one
CID 168508112
4-(Azidomethyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one
CID 168657048

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate (CID 168694018) is methyl 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2cc(C(F)(F)F)nn2C)C1.
What is the InChIKey of methyl 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is WUPLBWXEFKHFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c1-16-8(4-7(15-16)11(12,13)14)17-5-6(3-9(17)18)10(19)20-2/h4,6H,3,5H2,1-2H3.
What are the key properties of methyl 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate?
methyl 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 291.23 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168694018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).