2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide

C8H11BrN4O4 — CID 47301017

IUPAC2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C8H11BrN4O4/c1-17-3-2-10-7(14)5-12-4-6(9)8(11-12)13(15)16/h4H,2-3,5H2,1H3,(H,10,14)
InChIKeyXHJDPJDDDRZNFN-UHFFFAOYSA-N
MW307.10 g/mol
LogP0.32
Rot. Bonds6

About 2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide

2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide (PubChem CID 47301017) 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)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide
PubChem CID47301017
Molecular FormulaC8H11BrN4O4
Molecular Weight307.10 g/mol
Exact Mass306.00
IUPAC Name2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C8H11BrN4O4/c1-17-3-2-10-7(14)5-12-4-6(9)8(11-12)13(15)16/h4H,2-3,5H2,1H3,(H,10,14)
InChIKeyXHJDPJDDDRZNFN-UHFFFAOYSA-N
XLogP0.32
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.10
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide (CID 47301017) is 2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide is COCCNC(=O)Cn1cc(Br)c([N+](=O)[O-])n1.
What is the InChIKey of 2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide?
The InChIKey is XHJDPJDDDRZNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN4O4/c1-17-3-2-10-7(14)5-12-4-6(9)8(11-12)13(15)16/h4H,2-3,5H2,1H3,(H,10,14).
What are the key properties of 2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide?
2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide has a molecular weight of 307.10 g/mol, XLogP of 0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 47301017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).