1-[4-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione

C20H22BrN5O3 — CID 55867230

IUPAC1-[4-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)CC1)N1CCCC1
InChIInChI=1S/C20H22BrN5O3/c21-15-5-3-14(4-6-15)16-13-17(23-22-16)18(27)25-9-11-26(12-10-25)20(29)19(28)24-7-1-2-8-24/h3-6,13H,1-2,7-12H2,(H,22,23)
InChIKeyYPYJMECQFBAARV-UHFFFAOYSA-N
MW460.33 g/mol
LogP1.75
Rot. Bonds2

About 1-[4-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione

1-[4-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione (PubChem CID 55867230) has the molecular formula C20H22BrN5O3 and a molecular weight of 460.33 g/mol. Its IUPAC name is 1-[4-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[4-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
PubChem CID55867230
Molecular FormulaC20H22BrN5O3
Molecular Weight460.33 g/mol
Exact Mass459.09
IUPAC Name1-[4-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)CC1)N1CCCC1
InChIInChI=1S/C20H22BrN5O3/c21-15-5-3-14(4-6-15)16-13-17(23-22-16)18(27)25-9-11-26(12-10-25)20(29)19(28)24-7-1-2-8-24/h3-6,13H,1-2,7-12H2,(H,22,23)
InChIKeyYPYJMECQFBAARV-UHFFFAOYSA-N
XLogP1.75
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-bromophenyl)-1H-pyrazol-5-yl]-morpholin-4-ylmethanone
CID 38549380
1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250701
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 24672014
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 20953293
[1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 39557320
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 20906605
azepan-1-yl-[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 20918147
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 20918077
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 86881855
(2-bromophenyl)-[4-(3-phenyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 20910987
(5-bromofuran-2-yl)-[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
CID 20910900
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 99779521

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The IUPAC name of 1-[4-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione (CID 55867230) is 1-[4-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione.
What is the SMILES notation for 1-[4-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The canonical SMILES for 1-[4-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)CC1)N1CCCC1.
What is the InChIKey of 1-[4-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The InChIKey is YPYJMECQFBAARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O3/c21-15-5-3-14(4-6-15)16-13-17(23-22-16)18(27)25-9-11-26(12-10-25)20(29)19(28)24-7-1-2-8-24/h3-6,13H,1-2,7-12H2,(H,22,23).
What are the key properties of 1-[4-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
1-[4-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione has a molecular weight of 460.33 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione is sourced from PubChem (CID 55867230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).