1-[5-(4-bromo-2-fluorophenyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethanone

C17H19BrFN3O — CID 167642510

IUPAC1-[5-(4-bromo-2-fluorophenyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(C2CCN(C)CC2)c1-c1ccc(Br)cc1F
InChIInChI=1S/C17H19BrFN3O/c1-11(23)15-10-20-22(13-5-7-21(2)8-6-13)17(15)14-4-3-12(18)9-16(14)19/h3-4,9-10,13H,5-8H2,1-2H3
InChIKeyPJDGISYCPANJIR-UHFFFAOYSA-N
MW380.26 g/mol
LogP3.92
Rot. Bonds3

About 1-[5-(4-bromo-2-fluorophenyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethanone

1-[5-(4-bromo-2-fluorophenyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethanone (PubChem CID 167642510) has the molecular formula C17H19BrFN3O and a molecular weight of 380.26 g/mol. Its IUPAC name is 1-[5-(4-bromo-2-fluorophenyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-bromo-2-fluorophenyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethanone
PubChem CID167642510
Molecular FormulaC17H19BrFN3O
Molecular Weight380.26 g/mol
Exact Mass379.07
IUPAC Name1-[5-(4-bromo-2-fluorophenyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(C2CCN(C)CC2)c1-c1ccc(Br)cc1F
InChIInChI=1S/C17H19BrFN3O/c1-11(23)15-10-20-22(13-5-7-21(2)8-6-13)17(15)14-4-3-12(18)9-16(14)19/h3-4,9-10,13H,5-8H2,1-2H3
InChIKeyPJDGISYCPANJIR-UHFFFAOYSA-N
XLogP3.92
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[5-(4-bromo-2-fluorophenyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromo-2-fluorophenyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethanone?
The IUPAC name of 1-[5-(4-bromo-2-fluorophenyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethanone (CID 167642510) is 1-[5-(4-bromo-2-fluorophenyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-(4-bromo-2-fluorophenyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[5-(4-bromo-2-fluorophenyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethanone is CC(=O)c1cnn(C2CCN(C)CC2)c1-c1ccc(Br)cc1F.
What is the InChIKey of 1-[5-(4-bromo-2-fluorophenyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethanone?
The InChIKey is PJDGISYCPANJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFN3O/c1-11(23)15-10-20-22(13-5-7-21(2)8-6-13)17(15)14-4-3-12(18)9-16(14)19/h3-4,9-10,13H,5-8H2,1-2H3.
What are the key properties of 1-[5-(4-bromo-2-fluorophenyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethanone?
1-[5-(4-bromo-2-fluorophenyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethanone has a molecular weight of 380.26 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromo-2-fluorophenyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 167642510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).