2-(4-bromo-3-nitropyrazol-1-yl)ethyl N,N-dimethylcarbamate

C8H11BrN4O4 — CID 86816579

IUPAC2-(4-bromo-3-nitropyrazol-1-yl)ethyl N,N-dimethylcarbamate
SMILESCN(C)C(=O)OCCn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C8H11BrN4O4/c1-11(2)8(14)17-4-3-12-5-6(9)7(10-12)13(15)16/h5H,3-4H2,1-2H3
InChIKeyUDOKJOSAOQOYIY-UHFFFAOYSA-N
MW307.10 g/mol
LogP1.25
Rot. Bonds4

About 2-(4-bromo-3-nitropyrazol-1-yl)ethyl N,N-dimethylcarbamate

2-(4-bromo-3-nitropyrazol-1-yl)ethyl N,N-dimethylcarbamate (PubChem CID 86816579) has the molecular formula C8H11BrN4O4 and a molecular weight of 307.10 g/mol. Its IUPAC name is 2-(4-bromo-3-nitropyrazol-1-yl)ethyl N,N-dimethylcarbamate.

Molecular Properties

Compound Name2-(4-bromo-3-nitropyrazol-1-yl)ethyl N,N-dimethylcarbamate
PubChem CID86816579
Molecular FormulaC8H11BrN4O4
Molecular Weight307.10 g/mol
Exact Mass306.00
IUPAC Name2-(4-bromo-3-nitropyrazol-1-yl)ethyl N,N-dimethylcarbamate
SMILESCN(C)C(=O)OCCn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C8H11BrN4O4/c1-11(2)8(14)17-4-3-12-5-6(9)7(10-12)13(15)16/h5H,3-4H2,1-2H3
InChIKeyUDOKJOSAOQOYIY-UHFFFAOYSA-N
XLogP1.25
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.10
LogP ≤ 51.25
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-nitropyrazol-1-yl)ethyl N,N-dimethylcarbamate?
The IUPAC name of 2-(4-bromo-3-nitropyrazol-1-yl)ethyl N,N-dimethylcarbamate (CID 86816579) is 2-(4-bromo-3-nitropyrazol-1-yl)ethyl N,N-dimethylcarbamate.
What is the SMILES notation for 2-(4-bromo-3-nitropyrazol-1-yl)ethyl N,N-dimethylcarbamate?
The canonical SMILES for 2-(4-bromo-3-nitropyrazol-1-yl)ethyl N,N-dimethylcarbamate is CN(C)C(=O)OCCn1cc(Br)c([N+](=O)[O-])n1.
What is the InChIKey of 2-(4-bromo-3-nitropyrazol-1-yl)ethyl N,N-dimethylcarbamate?
The InChIKey is UDOKJOSAOQOYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN4O4/c1-11(2)8(14)17-4-3-12-5-6(9)7(10-12)13(15)16/h5H,3-4H2,1-2H3.
What are the key properties of 2-(4-bromo-3-nitropyrazol-1-yl)ethyl N,N-dimethylcarbamate?
2-(4-bromo-3-nitropyrazol-1-yl)ethyl N,N-dimethylcarbamate has a molecular weight of 307.10 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-nitropyrazol-1-yl)ethyl N,N-dimethylcarbamate is sourced from PubChem (CID 86816579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).