3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one

C16H17BrFN3O — CID 86723034

IUPAC3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one
SMILESCC(C)c1c(N2CCC(Br)C2=O)cnn1-c1ccc(F)cc1
InChIInChI=1S/C16H17BrFN3O/c1-10(2)15-14(20-8-7-13(17)16(20)22)9-19-21(15)12-5-3-11(18)4-6-12/h3-6,9-10,13H,7-8H2,1-2H3
InChIKeyOWBSAKUATNGISO-UHFFFAOYSA-N
MW366.23 g/mol
LogP3.63
Rot. Bonds3

About 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one

3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one (PubChem CID 86723034) has the molecular formula C16H17BrFN3O and a molecular weight of 366.23 g/mol. Its IUPAC name is 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one
PubChem CID86723034
Molecular FormulaC16H17BrFN3O
Molecular Weight366.23 g/mol
Exact Mass365.05
IUPAC Name3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one
SMILESCC(C)c1c(N2CCC(Br)C2=O)cnn1-c1ccc(F)cc1
InChIInChI=1S/C16H17BrFN3O/c1-10(2)15-14(20-8-7-13(17)16(20)22)9-19-21(15)12-5-3-11(18)4-6-12/h3-6,9-10,13H,7-8H2,1-2H3
InChIKeyOWBSAKUATNGISO-UHFFFAOYSA-N
XLogP3.63
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.23
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one (CID 86723034) is 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one is CC(C)c1c(N2CCC(Br)C2=O)cnn1-c1ccc(F)cc1.
What is the InChIKey of 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one?
The InChIKey is OWBSAKUATNGISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN3O/c1-10(2)15-14(20-8-7-13(17)16(20)22)9-19-21(15)12-5-3-11(18)4-6-12/h3-6,9-10,13H,7-8H2,1-2H3.
What are the key properties of 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one?
3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one has a molecular weight of 366.23 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 86723034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).