1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione

C17H17F2N3O3 — CID 71868826

IUPAC1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
SMILESCn1cc(CC2CC(=O)N(CC(O)c3c(F)cccc3F)C2=O)cn1
InChIInChI=1S/C17H17F2N3O3/c1-21-8-10(7-20-21)5-11-6-15(24)22(17(11)25)9-14(23)16-12(18)3-2-4-13(16)19/h2-4,7-8,11,14,23H,5-6,9H2,1H3
InChIKeyXFVNWJGVBHQYDM-UHFFFAOYSA-N
MW349.34 g/mol
LogP1.35
Rot. Bonds5

About 1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione

1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione (PubChem CID 71868826) has the molecular formula C17H17F2N3O3 and a molecular weight of 349.34 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
PubChem CID71868826
Molecular FormulaC17H17F2N3O3
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Name1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
SMILESCn1cc(CC2CC(=O)N(CC(O)c3c(F)cccc3F)C2=O)cn1
InChIInChI=1S/C17H17F2N3O3/c1-21-8-10(7-20-21)5-11-6-15(24)22(17(11)25)9-14(23)16-12(18)3-2-4-13(16)19/h2-4,7-8,11,14,23H,5-6,9H2,1H3
InChIKeyXFVNWJGVBHQYDM-UHFFFAOYSA-N
XLogP1.35
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione (CID 71868826) is 1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione is Cn1cc(CC2CC(=O)N(CC(O)c3c(F)cccc3F)C2=O)cn1.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione?
The InChIKey is XFVNWJGVBHQYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O3/c1-21-8-10(7-20-21)5-11-6-15(24)22(17(11)25)9-14(23)16-12(18)3-2-4-13(16)19/h2-4,7-8,11,14,23H,5-6,9H2,1H3.
What are the key properties of 1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione?
1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione has a molecular weight of 349.34 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 71868826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).