2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide

C9H13BrN4O4 — CID 3106234

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cn1nc([N+](=O)[O-])c(Br)c1C
InChIInChI=1S/C9H13BrN4O4/c1-6-8(10)9(14(16)17)12-13(6)5-7(15)11-3-4-18-2/h3-5H2,1-2H3,(H,11,15)
InChIKeyGXGLMIKTBQPKPW-UHFFFAOYSA-N
MW321.13 g/mol
LogP0.62
Rot. Bonds6

About 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide (PubChem CID 3106234) has the molecular formula C9H13BrN4O4 and a molecular weight of 321.13 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide
PubChem CID3106234
Molecular FormulaC9H13BrN4O4
Molecular Weight321.13 g/mol
Exact Mass320.01
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cn1nc([N+](=O)[O-])c(Br)c1C
InChIInChI=1S/C9H13BrN4O4/c1-6-8(10)9(14(16)17)12-13(6)5-7(15)11-3-4-18-2/h3-5H2,1-2H3,(H,11,15)
InChIKeyGXGLMIKTBQPKPW-UHFFFAOYSA-N
XLogP0.62
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.13
LogP ≤ 50.62
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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Related Compounds

2-(4-Chloro-5-methyl-3-nitro-pyrazol-1-yl)-N-(3-morpholin-4-yl-propyl)-acetamide
CID 3099436
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 2857826
2-(5-Methyl-3-nitro-pyrazol-1-yl)-N-(3-morpholin-4-yl-propyl)-acetamide
CID 3099445
N-butyl-2-(5-methyl-3,4-dinitro-1H-pyrazol-1-yl)acetamide
CID 3104807
ethyl (4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetate
CID 771924
2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)propanamide
CID 2983962
2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-cycloheptylacetamide
CID 1509848
2-(5-Methyl-3,4-dinitro-pyrazol-1-yl)-N-propyl-acetamide
CID 3104806
2-{4-bromo-3-nitro-5-methyl-1H-pyrazol-1-yl}acetamide
CID 1207991
2-(4-Bromo-5-methyl-3-nitro-1H-pyrazol-1-YL)-N-isopropylacetamide
CID 749069
2-(4-Bromo-5-methyl-3-nitropyrazolyl)-1-(4-methylpiperazinyl)ethan-1-one
CID 742283
2-(4-Bromo-5-methyl-3-nitropyrazolyl)-1-morpholin-4-ylethan-1-one
CID 781425

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide (CID 3106234) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide is COCCNC(=O)Cn1nc([N+](=O)[O-])c(Br)c1C.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide?
The InChIKey is GXGLMIKTBQPKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4O4/c1-6-8(10)9(14(16)17)12-13(6)5-7(15)11-3-4-18-2/h3-5H2,1-2H3,(H,11,15).
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide has a molecular weight of 321.13 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 3106234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).