1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone

C16H18BrN5O3 — CID 19333479

IUPAC1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C16H18BrN5O3/c17-14-4-2-1-3-13(14)11-19-7-9-20(10-8-19)16(23)12-21-6-5-15(18-21)22(24)25/h1-6H,7-12H2
InChIKeyXFHRJFWVIKHHSD-UHFFFAOYSA-N
MW408.26 g/mol
LogP1.90
Rot. Bonds5

About 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone

1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone (PubChem CID 19333479) has the molecular formula C16H18BrN5O3 and a molecular weight of 408.26 g/mol. Its IUPAC name is 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
PubChem CID19333479
Molecular FormulaC16H18BrN5O3
Molecular Weight408.26 g/mol
Exact Mass407.06
IUPAC Name1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C16H18BrN5O3/c17-14-4-2-1-3-13(14)11-19-7-9-20(10-8-19)16(23)12-21-6-5-15(18-21)22(24)25/h1-6H,7-12H2
InChIKeyXFHRJFWVIKHHSD-UHFFFAOYSA-N
XLogP1.90
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55437296
1-(4-benzylpiperazin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 671632
(4-benzylpiperazin-1-yl)-[4-[(3-nitropyrazol-1-yl)methyl]phenyl]methanone chloride
CID 53351503
1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 19531544
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496740
1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
CID 55821870
1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 1126121
1-(4-benzylpiperazin-1-yl)-2-(4-bromo-3-methylpyrazol-1-yl)ethanone
CID 19289240
1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 19531543
3-(2-bromophenyl)-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]propan-1-one
CID 78905433
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 19331879
1-(4-benzylpiperazin-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone
CID 1082042

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone (CID 19333479) is 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone is O=C(Cn1ccc([N+](=O)[O-])n1)N1CCN(Cc2ccccc2Br)CC1.
What is the InChIKey of 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone?
The InChIKey is XFHRJFWVIKHHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O3/c17-14-4-2-1-3-13(14)11-19-7-9-20(10-8-19)16(23)12-21-6-5-15(18-21)22(24)25/h1-6H,7-12H2.
What are the key properties of 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone?
1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone has a molecular weight of 408.26 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 19333479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).