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

C18H20BrN3O — CID 120730560

IUPAC3-(4-bromophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCc1ccc(Br)cc1)N1CCNCC1c1cccnc1
InChIInChI=1S/C18H20BrN3O/c19-16-6-3-14(4-7-16)5-8-18(23)22-11-10-21-13-17(22)15-2-1-9-20-12-15/h1-4,6-7,9,12,17,21H,5,8,10-11,13H2
InChIKeyHAGKZWFAELDZDT-UHFFFAOYSA-N
MW374.28 g/mol
LogP2.95
Rot. Bonds4

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

3-(4-bromophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one (PubChem CID 120730560) has the molecular formula C18H20BrN3O and a molecular weight of 374.28 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
PubChem CID120730560
Molecular FormulaC18H20BrN3O
Molecular Weight374.28 g/mol
Exact Mass373.08
IUPAC Name3-(4-bromophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCc1ccc(Br)cc1)N1CCNCC1c1cccnc1
InChIInChI=1S/C18H20BrN3O/c19-16-6-3-14(4-7-16)5-8-18(23)22-11-10-21-13-17(22)15-2-1-9-20-12-15/h1-4,6-7,9,12,17,21H,5,8,10-11,13H2
InChIKeyHAGKZWFAELDZDT-UHFFFAOYSA-N
XLogP2.95
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120732059
3-naphthalen-2-yl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120732001
N-methyl-4-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]benzenesulfonamide;hydrochloride
CID 120729176
1-(4-propylphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione
CID 120732195
3-(3-chloro-4-methoxyphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120732081
3-(3-nitrophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120730938
4-(3,4-dichlorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120730016
3-(4-methylphenyl)-N-[2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethyl]propanamide
CID 120730434
4-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one
CID 120729213
2-(4-butylphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120730121
4-(3,4-difluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120728910
2-(4-methoxyphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
CID 120731250

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(4-bromophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one (CID 120730560) is 3-(4-bromophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-bromophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one is O=C(CCc1ccc(Br)cc1)N1CCNCC1c1cccnc1.
What is the InChIKey of 3-(4-bromophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one?
The InChIKey is HAGKZWFAELDZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O/c19-16-6-3-14(4-7-16)5-8-18(23)22-11-10-21-13-17(22)15-2-1-9-20-12-15/h1-4,6-7,9,12,17,21H,5,8,10-11,13H2.
What are the key properties of 3-(4-bromophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one?
3-(4-bromophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one has a molecular weight of 374.28 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 120730560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).