2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;dihydrochloride

C9H15BrCl2N4O — CID 121226431

IUPAC2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;dihydrochloride
SMILESCl.Cl.O=C(Cn1cc(Br)cn1)N1CCNCC1
InChIInChI=1S/C9H13BrN4O.2ClH/c10-8-5-12-14(6-8)7-9(15)13-3-1-11-2-4-13;;/h5-6,11H,1-4,7H2;2*1H
InChIKeyMBSPZYNYVFFPTL-UHFFFAOYSA-N
MW346.06 g/mol
LogP0.92
Rot. Bonds2

About 2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;dihydrochloride

2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;dihydrochloride (PubChem CID 121226431) has the molecular formula C9H15BrCl2N4O and a molecular weight of 346.06 g/mol. Its IUPAC name is 2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;dihydrochloride.

Molecular Properties

Compound Name2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;dihydrochloride
PubChem CID121226431
Molecular FormulaC9H15BrCl2N4O
Molecular Weight346.06 g/mol
Exact Mass343.98
IUPAC Name2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;dihydrochloride
SMILESCl.Cl.O=C(Cn1cc(Br)cn1)N1CCNCC1
InChIInChI=1S/C9H13BrN4O.2ClH/c10-8-5-12-14(6-8)7-9(15)13-3-1-11-2-4-13;;/h5-6,11H,1-4,7H2;2*1H
InChIKeyMBSPZYNYVFFPTL-UHFFFAOYSA-N
XLogP0.92
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.06
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromopyrazol-1-yl)-1-[2-(2-chlorophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120738669
N-(azetidin-3-yl)-2-(4-bromopyrazol-1-yl)acetamide;hydrochloride
CID 131031462
1-piperazin-1-yl-2-pyrazol-1-ylethanone
CID 23070038
1-[2-(4-bromopyrazol-1-yl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122118568
2-(4-bromopyrazol-1-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 52667917
2-(4-bromopyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19527807
2-(4-bromopyrazol-1-yl)-1-[2-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 120802292
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromopyrazol-1-yl)ethanone;hydrochloride
CID 120747399
2-(4-iodopyrazol-1-yl)-1-pyrrolidin-1-ylethanone
CID 5299765
2-[4-(2-hydroxyethyl)triazol-1-yl]-1-piperazin-1-ylethanone chloride
CID 53312901
2-(6-bromoimidazo[4,5-b]pyridin-3-yl)-1-piperazin-1-ylethanone
CID 82151816
1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazole-4-carbaldehyde
CID 122240500

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;dihydrochloride?
The IUPAC name of 2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;dihydrochloride (CID 121226431) is 2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;dihydrochloride.
What is the SMILES notation for 2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;dihydrochloride?
The canonical SMILES for 2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;dihydrochloride is Cl.Cl.O=C(Cn1cc(Br)cn1)N1CCNCC1.
What is the InChIKey of 2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;dihydrochloride?
The InChIKey is MBSPZYNYVFFPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4O.2ClH/c10-8-5-12-14(6-8)7-9(15)13-3-1-11-2-4-13;;/h5-6,11H,1-4,7H2;2*1H.
What are the key properties of 2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;dihydrochloride?
2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;dihydrochloride has a molecular weight of 346.06 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;dihydrochloride is sourced from PubChem (CID 121226431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).