N-(2,3-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide;1-methyl-5-(trifluoromethyl)pyrazole

C17H17F5N4O2 — CID 154673848

IUPACN-(2,3-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide;1-methyl-5-(trifluoromethyl)pyrazole
SMILESCN1CCC(C(=O)Nc2cccc(F)c2F)C1=O.Cn1nccc1C(F)(F)F
InChIInChI=1S/C12H12F2N2O2.C5H5F3N2/c1-16-6-5-7(12(16)18)11(17)15-9-4-2-3-8(13)10(9)14;1-10-4(2-3-9-10)5(6,7)8/h2-4,7H,5-6H2,1H3,(H,15,17);2-3H,1H3
InChIKeySQVAUSOTQMYHJM-UHFFFAOYSA-N
MW404.34 g/mol
LogP2.82
Rot. Bonds2

About N-(2,3-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide;1-methyl-5-(trifluoromethyl)pyrazole

N-(2,3-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide;1-methyl-5-(trifluoromethyl)pyrazole (PubChem CID 154673848) has the molecular formula C17H17F5N4O2 and a molecular weight of 404.34 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide;1-methyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound NameN-(2,3-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide;1-methyl-5-(trifluoromethyl)pyrazole
PubChem CID154673848
Molecular FormulaC17H17F5N4O2
Molecular Weight404.34 g/mol
Exact Mass404.13
IUPAC NameN-(2,3-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide;1-methyl-5-(trifluoromethyl)pyrazole
SMILESCN1CCC(C(=O)Nc2cccc(F)c2F)C1=O.Cn1nccc1C(F)(F)F
InChIInChI=1S/C12H12F2N2O2.C5H5F3N2/c1-16-6-5-7(12(16)18)11(17)15-9-4-2-3-8(13)10(9)14;1-10-4(2-3-9-10)5(6,7)8/h2-4,7H,5-6H2,1H3,(H,15,17);2-3H,1H3
InChIKeySQVAUSOTQMYHJM-UHFFFAOYSA-N
XLogP2.82
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 52.82
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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Frequently Asked Questions

What is the IUPAC name of N-(2,3-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide;1-methyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of N-(2,3-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide;1-methyl-5-(trifluoromethyl)pyrazole (CID 154673848) is N-(2,3-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide;1-methyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for N-(2,3-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide;1-methyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for N-(2,3-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide;1-methyl-5-(trifluoromethyl)pyrazole is CN1CCC(C(=O)Nc2cccc(F)c2F)C1=O.Cn1nccc1C(F)(F)F.
What is the InChIKey of N-(2,3-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide;1-methyl-5-(trifluoromethyl)pyrazole?
The InChIKey is SQVAUSOTQMYHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O2.C5H5F3N2/c1-16-6-5-7(12(16)18)11(17)15-9-4-2-3-8(13)10(9)14;1-10-4(2-3-9-10)5(6,7)8/h2-4,7H,5-6H2,1H3,(H,15,17);2-3H,1H3.
What are the key properties of N-(2,3-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide;1-methyl-5-(trifluoromethyl)pyrazole?
N-(2,3-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide;1-methyl-5-(trifluoromethyl)pyrazole has a molecular weight of 404.34 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide;1-methyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 154673848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).