5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one

C7H7BrN4O4 — CID 61175870

IUPAC5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one
SMILESO=C1NCC(Cn2cc(Br)c([N+](=O)[O-])n2)O1
InChIInChI=1S/C7H7BrN4O4/c8-5-3-11(10-6(5)12(14)15)2-4-1-9-7(13)16-4/h3-4H,1-2H2,(H,9,13)
InChIKeyZMCHEUQZIHZBPY-UHFFFAOYSA-N
MW291.06 g/mol
LogP0.66
Rot. Bonds3

About 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one

5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one (PubChem CID 61175870) has the molecular formula C7H7BrN4O4 and a molecular weight of 291.06 g/mol. Its IUPAC name is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one
PubChem CID61175870
Molecular FormulaC7H7BrN4O4
Molecular Weight291.06 g/mol
Exact Mass289.97
IUPAC Name5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one
SMILESO=C1NCC(Cn2cc(Br)c([N+](=O)[O-])n2)O1
InChIInChI=1S/C7H7BrN4O4/c8-5-3-11(10-6(5)12(14)15)2-4-1-9-7(13)16-4/h3-4H,1-2H2,(H,9,13)
InChIKeyZMCHEUQZIHZBPY-UHFFFAOYSA-N
XLogP0.66
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.06
LogP ≤ 50.66
H-Bond Donors ≤ 51
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

5-[(3-Nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one
CID 59344948
(S)-5-(3-nitro-pyrazol-1-ylmethyl)-oxazolidin-2-one
CID 66895029
3-(4-bromo-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 19564084
Methyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]acetate
CID 19567856
3-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 19567904
2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide
CID 47301017
5-[(4-Chloro-3-nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one
CID 64041697
2-[(4-Bromo-3-nitropyrazol-1-yl)methyl]morpholine
CID 64533050
3-Nitro-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrazole-4-sulfonyl chloride
CID 82915515
2-(4-bromo-3-nitropyrazol-1-yl)ethyl N,N-dimethylcarbamate
CID 86816579
2-[2-(4-Bromo-3-nitropyrazol-1-yl)ethoxy]ethanamine
CID 103482332
1-(4-Bromo-3-nitropyrazol-1-yl)-3-(2-methoxyethylamino)propan-2-ol
CID 115475665

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one (CID 61175870) is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one is O=C1NCC(Cn2cc(Br)c([N+](=O)[O-])n2)O1.
What is the InChIKey of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one?
The InChIKey is ZMCHEUQZIHZBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN4O4/c8-5-3-11(10-6(5)12(14)15)2-4-1-9-7(13)16-4/h3-4H,1-2H2,(H,9,13).
What are the key properties of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one?
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one has a molecular weight of 291.06 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 61175870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).