4-bromo-N-(2-methoxyethyl)-5-nitro-1H-pyrazole-3-carboxamide

C7H9BrN4O4 — CID 135803423

IUPAC4-bromo-N-(2-methoxyethyl)-5-nitro-1H-pyrazole-3-carboxamide
SMILESCOCCNC(=O)c1n[nH]c([N+](=O)[O-])c1Br
InChIInChI=1S/C7H9BrN4O4/c1-16-3-2-9-7(13)5-4(8)6(11-10-5)12(14)15/h2-3H2,1H3,(H,9,13)(H,10,11)
InChIKeyUJVCYXZKNDJCED-UHFFFAOYSA-N
MW293.08 g/mol
LogP0.46
Rot. Bonds5

About 4-bromo-N-(2-methoxyethyl)-5-nitro-1H-pyrazole-3-carboxamide

4-bromo-N-(2-methoxyethyl)-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135803423) has the molecular formula C7H9BrN4O4 and a molecular weight of 293.08 g/mol. Its IUPAC name is 4-bromo-N-(2-methoxyethyl)-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2-methoxyethyl)-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135803423
Molecular FormulaC7H9BrN4O4
Molecular Weight293.08 g/mol
Exact Mass291.98
IUPAC Name4-bromo-N-(2-methoxyethyl)-5-nitro-1H-pyrazole-3-carboxamide
SMILESCOCCNC(=O)c1n[nH]c([N+](=O)[O-])c1Br
InChIInChI=1S/C7H9BrN4O4/c1-16-3-2-9-7(13)5-4(8)6(11-10-5)12(14)15/h2-3H2,1H3,(H,9,13)(H,10,11)
InChIKeyUJVCYXZKNDJCED-UHFFFAOYSA-N
XLogP0.46
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.08
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4,5-dibromo-N-(2-methoxyethyl)-1H-pyrazole-3-carboxamide
CID 19508610
4-bromo-5-nitro-N-prop-2-enyl-1H-pyrazole-3-carboxamide
CID 135829907
4-bromo-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803366
N-(4-acetylphenyl)-4-bromo-5-nitro-1H-pyrazole-3-carboxamide
CID 135437412
N-(2-methoxyethyl)-4,5-dimethyl-1H-pyrazole-3-carboxamide
CID 110849199
4-amino-N-(2-methoxyethyl)-5-propyl-1H-pyrazole-3-carboxamide
CID 62075273
4-bromo-N-(1-ethyl-5-methylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803416
4-bromo-5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
CID 135829889
4-bromo-5-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide
CID 135829919
4-chloro-N-[2-(diethylamino)ethyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803768
N-(1-adamantyl)-4-bromo-N-methyl-5-nitro-1H-pyrazole-3-carboxamide
CID 135748030
4-bromo-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135829892

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-methoxyethyl)-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-(2-methoxyethyl)-5-nitro-1H-pyrazole-3-carboxamide (CID 135803423) is 4-bromo-N-(2-methoxyethyl)-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-(2-methoxyethyl)-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-(2-methoxyethyl)-5-nitro-1H-pyrazole-3-carboxamide is COCCNC(=O)c1n[nH]c([N+](=O)[O-])c1Br.
What is the InChIKey of 4-bromo-N-(2-methoxyethyl)-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is UJVCYXZKNDJCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN4O4/c1-16-3-2-9-7(13)5-4(8)6(11-10-5)12(14)15/h2-3H2,1H3,(H,9,13)(H,10,11).
What are the key properties of 4-bromo-N-(2-methoxyethyl)-5-nitro-1H-pyrazole-3-carboxamide?
4-bromo-N-(2-methoxyethyl)-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 293.08 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-methoxyethyl)-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135803423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).