5-(4-bromophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide

C21H28BrN7O — CID 52987338

IUPAC5-(4-bromophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide
SMILESO=C(NCCCN1CCN(c2ncccn2)CC1)C1CC(c2ccc(Br)cc2)NN1
InChIInChI=1S/C21H28BrN7O/c22-17-5-3-16(4-6-17)18-15-19(27-26-18)20(30)23-9-2-10-28-11-13-29(14-12-28)21-24-7-1-8-25-21/h1,3-8,18-19,26-27H,2,9-15H2,(H,23,30)
InChIKeyCGXAXLFEZLCUOS-UHFFFAOYSA-N
MW474.41 g/mol
LogP1.48
Rot. Bonds7

About 5-(4-bromophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide

5-(4-bromophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide (PubChem CID 52987338) has the molecular formula C21H28BrN7O and a molecular weight of 474.41 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide
PubChem CID52987338
Molecular FormulaC21H28BrN7O
Molecular Weight474.41 g/mol
Exact Mass473.15
IUPAC Name5-(4-bromophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide
SMILESO=C(NCCCN1CCN(c2ncccn2)CC1)C1CC(c2ccc(Br)cc2)NN1
InChIInChI=1S/C21H28BrN7O/c22-17-5-3-16(4-6-17)18-15-19(27-26-18)20(30)23-9-2-10-28-11-13-29(14-12-28)21-24-7-1-8-25-21/h1,3-8,18-19,26-27H,2,9-15H2,(H,23,30)
InChIKeyCGXAXLFEZLCUOS-UHFFFAOYSA-N
XLogP1.48
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(3-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide
CID 74625271
(2S,4S)-2-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide;hydrochloride
CID 120632247
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-3-carboxamide;trihydrochloride
CID 119901292
5-phenyl-N-(3-pyrrol-1-ylpropyl)pyrazolidine-3-carboxamide
CID 75272192
5-(4-bromophenyl)-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]pyrazolidine-3-carboxamide
CID 74651572
N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-2-carboxamide
CID 119902310
5-(4-bromophenyl)-N-[(3,5-difluorophenyl)methyl]pyrazolidine-3-carboxamide
CID 75283635
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]naphthalene-1-carboxamide
CID 31413484
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]naphthalene-2-carboxamide
CID 31413320
3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;trihydrochloride
CID 119901328
2-(methylamino)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide;hydrochloride
CID 120703590
4-tert-butyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39539439

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide (CID 52987338) is 5-(4-bromophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide is O=C(NCCCN1CCN(c2ncccn2)CC1)C1CC(c2ccc(Br)cc2)NN1.
What is the InChIKey of 5-(4-bromophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide?
The InChIKey is CGXAXLFEZLCUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN7O/c22-17-5-3-16(4-6-17)18-15-19(27-26-18)20(30)23-9-2-10-28-11-13-29(14-12-28)21-24-7-1-8-25-21/h1,3-8,18-19,26-27H,2,9-15H2,(H,23,30).
What are the key properties of 5-(4-bromophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide?
5-(4-bromophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide has a molecular weight of 474.41 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide is sourced from PubChem (CID 52987338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).