3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one

C18H18BrN3O — CID 4076573

IUPAC3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(C=Cc1cccc(Br)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H18BrN3O/c19-16-5-3-4-15(14-16)7-8-18(23)22-12-10-21(11-13-22)17-6-1-2-9-20-17/h1-9,14H,10-13H2
InChIKeyAIHWUIWUCOOPHK-UHFFFAOYSA-N
MW372.27 g/mol
LogP3.21
Rot. Bonds3

About 3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one

3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 4076573) has the molecular formula C18H18BrN3O and a molecular weight of 372.27 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID4076573
Molecular FormulaC18H18BrN3O
Molecular Weight372.27 g/mol
Exact Mass371.06
IUPAC Name3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(C=Cc1cccc(Br)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H18BrN3O/c19-16-5-3-4-15(14-16)7-8-18(23)22-12-10-21(11-13-22)17-6-1-2-9-20-17/h1-9,14H,10-13H2
InChIKeyAIHWUIWUCOOPHK-UHFFFAOYSA-N
XLogP3.21
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
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3-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 78583442
(E)-3-(3-bromophenyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 24681509
(E)-3-(2-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 966115
(E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-quinolin-8-ylprop-2-en-1-one
CID 47019082
(E)-3-(2,4-dichlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 7974847
3-(2-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 73422093
(E)-3-(3-bromophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9158904
N-[4-[(E)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methanesulfonamide
CID 55550228
4,4,4-trifluoro-1-(4-pyridin-2-ylpiperazin-1-yl)but-2-en-1-one
CID 68640623
(E)-3-[4-[(tert-butylamino)methyl]phenyl]-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 59768389
3-(3-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 3477778

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one (CID 4076573) is 3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one is O=C(C=Cc1cccc(Br)c1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is AIHWUIWUCOOPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O/c19-16-5-3-4-15(14-16)7-8-18(23)22-12-10-21(11-13-22)17-6-1-2-9-20-17/h1-9,14H,10-13H2.
What are the key properties of 3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 372.27 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 4076573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).