2-(2-bromophenyl)-1-[4-[5-(4-fluorophenyl)pyrazolidin-3-yl]piperazin-1-yl]ethanone

C21H24BrFN4O — CID 134088341

IUPAC2-(2-bromophenyl)-1-[4-[5-(4-fluorophenyl)pyrazolidin-3-yl]piperazin-1-yl]ethanone
SMILESO=C(Cc1ccccc1Br)N1CCN(C2CC(c3ccc(F)cc3)NN2)CC1
InChIInChI=1S/C21H24BrFN4O/c22-18-4-2-1-3-16(18)13-21(28)27-11-9-26(10-12-27)20-14-19(24-25-20)15-5-7-17(23)8-6-15/h1-8,19-20,24-25H,9-14H2
InChIKeyDHTMWTNUPUELEG-UHFFFAOYSA-N
MW447.35 g/mol
LogP2.84
Rot. Bonds4

About 2-(2-bromophenyl)-1-[4-[5-(4-fluorophenyl)pyrazolidin-3-yl]piperazin-1-yl]ethanone

2-(2-bromophenyl)-1-[4-[5-(4-fluorophenyl)pyrazolidin-3-yl]piperazin-1-yl]ethanone (PubChem CID 134088341) has the molecular formula C21H24BrFN4O and a molecular weight of 447.35 g/mol. Its IUPAC name is 2-(2-bromophenyl)-1-[4-[5-(4-fluorophenyl)pyrazolidin-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-bromophenyl)-1-[4-[5-(4-fluorophenyl)pyrazolidin-3-yl]piperazin-1-yl]ethanone
PubChem CID134088341
Molecular FormulaC21H24BrFN4O
Molecular Weight447.35 g/mol
Exact Mass446.11
IUPAC Name2-(2-bromophenyl)-1-[4-[5-(4-fluorophenyl)pyrazolidin-3-yl]piperazin-1-yl]ethanone
SMILESO=C(Cc1ccccc1Br)N1CCN(C2CC(c3ccc(F)cc3)NN2)CC1
InChIInChI=1S/C21H24BrFN4O/c22-18-4-2-1-3-16(18)13-21(28)27-11-9-26(10-12-27)20-14-19(24-25-20)15-5-7-17(23)8-6-15/h1-8,19-20,24-25H,9-14H2
InChIKeyDHTMWTNUPUELEG-UHFFFAOYSA-N
XLogP2.84
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromophenyl)-1-[4-[5-(4-methoxyphenyl)pyrazolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 134088203
2-(2-bromophenyl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 113074105
(2-bromophenyl)-[4-[5-(4-methoxyphenyl)pyrazolidin-3-yl]piperazin-1-yl]methanone
CID 134098796
(4-chlorophenyl)-[4-[5-(4-fluorophenyl)pyrazolidin-3-yl]piperazin-1-yl]methanone
CID 134088334
N-[1-[5-(4-fluorophenyl)pyrazolidin-3-yl]piperidin-4-yl]-2-phenylacetamide
CID 134099098
2-(2-bromophenyl)-1-(4-cycloheptylpiperazin-1-yl)ethanone
CID 113074946
1-[4-[5-(4-chlorophenyl)pyrazolidin-3-yl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 134088298
N-[1-[5-(4-fluorophenyl)pyrazolidin-3-yl]piperidin-4-yl]-2-methylbenzamide
CID 134099091
[4-[5-(4-methoxyphenyl)pyrazolidin-3-yl]piperazin-1-yl]-phenylmethanone
CID 134098789
[4-(5-phenylpyrazolidin-3-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 75950255
1-(4-acetylpiperidin-1-yl)-2-(2-bromophenyl)ethanone
CID 112536864
2-(2-bromophenyl)-1-(3-hydroxyazetidin-1-yl)ethanone
CID 112536344

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-1-[4-[5-(4-fluorophenyl)pyrazolidin-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-bromophenyl)-1-[4-[5-(4-fluorophenyl)pyrazolidin-3-yl]piperazin-1-yl]ethanone (CID 134088341) is 2-(2-bromophenyl)-1-[4-[5-(4-fluorophenyl)pyrazolidin-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-bromophenyl)-1-[4-[5-(4-fluorophenyl)pyrazolidin-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-bromophenyl)-1-[4-[5-(4-fluorophenyl)pyrazolidin-3-yl]piperazin-1-yl]ethanone is O=C(Cc1ccccc1Br)N1CCN(C2CC(c3ccc(F)cc3)NN2)CC1.
What is the InChIKey of 2-(2-bromophenyl)-1-[4-[5-(4-fluorophenyl)pyrazolidin-3-yl]piperazin-1-yl]ethanone?
The InChIKey is DHTMWTNUPUELEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrFN4O/c22-18-4-2-1-3-16(18)13-21(28)27-11-9-26(10-12-27)20-14-19(24-25-20)15-5-7-17(23)8-6-15/h1-8,19-20,24-25H,9-14H2.
What are the key properties of 2-(2-bromophenyl)-1-[4-[5-(4-fluorophenyl)pyrazolidin-3-yl]piperazin-1-yl]ethanone?
2-(2-bromophenyl)-1-[4-[5-(4-fluorophenyl)pyrazolidin-3-yl]piperazin-1-yl]ethanone has a molecular weight of 447.35 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-1-[4-[5-(4-fluorophenyl)pyrazolidin-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 134088341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).