2-(4-bromophenyl)-1-[4-(5-pyridin-2-ylpyrazolidine-3-carbonyl)piperazin-1-yl]ethanone

C21H24BrN5O2 — CID 75551224

IUPAC2-(4-bromophenyl)-1-[4-(5-pyridin-2-ylpyrazolidine-3-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(Br)cc1)N1CCN(C(=O)C2CC(c3ccccn3)NN2)CC1
InChIInChI=1S/C21H24BrN5O2/c22-16-6-4-15(5-7-16)13-20(28)26-9-11-27(12-10-26)21(29)19-14-18(24-25-19)17-3-1-2-8-23-17/h1-8,18-19,24-25H,9-14H2
InChIKeyPONNLFORXIPXGL-UHFFFAOYSA-N
MW458.36 g/mol
LogP1.67
Rot. Bonds4

About 2-(4-bromophenyl)-1-[4-(5-pyridin-2-ylpyrazolidine-3-carbonyl)piperazin-1-yl]ethanone

2-(4-bromophenyl)-1-[4-(5-pyridin-2-ylpyrazolidine-3-carbonyl)piperazin-1-yl]ethanone (PubChem CID 75551224) has the molecular formula C21H24BrN5O2 and a molecular weight of 458.36 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-[4-(5-pyridin-2-ylpyrazolidine-3-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-[4-(5-pyridin-2-ylpyrazolidine-3-carbonyl)piperazin-1-yl]ethanone
PubChem CID75551224
Molecular FormulaC21H24BrN5O2
Molecular Weight458.36 g/mol
Exact Mass457.11
IUPAC Name2-(4-bromophenyl)-1-[4-(5-pyridin-2-ylpyrazolidine-3-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(Br)cc1)N1CCN(C(=O)C2CC(c3ccccn3)NN2)CC1
InChIInChI=1S/C21H24BrN5O2/c22-16-6-4-15(5-7-16)13-20(28)26-9-11-27(12-10-26)21(29)19-14-18(24-25-19)17-3-1-2-8-23-17/h1-8,18-19,24-25H,9-14H2
InChIKeyPONNLFORXIPXGL-UHFFFAOYSA-N
XLogP1.67
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-bromophenyl)methyl]-1-(5-pyridin-2-ylpyrazolidine-3-carbonyl)piperidine-3-carboxamide
CID 75551292
[5-(4-bromophenyl)pyrazolidin-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 75605805
[5-(4-bromophenyl)pyrazolidin-3-yl]-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methanone
CID 73221285
N-[(2-chlorophenyl)methyl]-1-(5-pyridin-2-ylpyrazolidine-3-carbonyl)piperidine-3-carboxamide
CID 75551300
2-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 884392
N-(3-fluoro-4-methylphenyl)-1-(5-pyridin-2-ylpyrazolidine-3-carbonyl)piperidine-4-carboxamide
CID 75551287
1-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 110817436
1-[4-(5-phenylpyrazolidine-3-carbonyl)piperazin-1-yl]ethanone
CID 52987096
2-(4-bromophenyl)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121186980
2-(4-bromophenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78849849
azetidin-1-yl-(5-phenylpyrazolidin-3-yl)methanone
CID 52973016
2-phenyl-1-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]ethanone
CID 110802605

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-[4-(5-pyridin-2-ylpyrazolidine-3-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-bromophenyl)-1-[4-(5-pyridin-2-ylpyrazolidine-3-carbonyl)piperazin-1-yl]ethanone (CID 75551224) is 2-(4-bromophenyl)-1-[4-(5-pyridin-2-ylpyrazolidine-3-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenyl)-1-[4-(5-pyridin-2-ylpyrazolidine-3-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromophenyl)-1-[4-(5-pyridin-2-ylpyrazolidine-3-carbonyl)piperazin-1-yl]ethanone is O=C(Cc1ccc(Br)cc1)N1CCN(C(=O)C2CC(c3ccccn3)NN2)CC1.
What is the InChIKey of 2-(4-bromophenyl)-1-[4-(5-pyridin-2-ylpyrazolidine-3-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is PONNLFORXIPXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O2/c22-16-6-4-15(5-7-16)13-20(28)26-9-11-27(12-10-26)21(29)19-14-18(24-25-19)17-3-1-2-8-23-17/h1-8,18-19,24-25H,9-14H2.
What are the key properties of 2-(4-bromophenyl)-1-[4-(5-pyridin-2-ylpyrazolidine-3-carbonyl)piperazin-1-yl]ethanone?
2-(4-bromophenyl)-1-[4-(5-pyridin-2-ylpyrazolidine-3-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 458.36 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-[4-(5-pyridin-2-ylpyrazolidine-3-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 75551224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).