4-bromo-1-ethyl-3-nitropyrazole-5-carboxylic acid

C6H6BrN3O4 — CID 19619925

IUPAC4-bromo-1-ethyl-3-nitropyrazole-5-carboxylic acid
SMILESCCn1nc([N+](=O)[O-])c(Br)c1C(=O)O
InChIInChI=1S/C6H6BrN3O4/c1-2-9-4(6(11)12)3(7)5(8-9)10(13)14/h2H2,1H3,(H,11,12)
InChIKeyUHTPCHRXLDXGBT-UHFFFAOYSA-N
MW264.03 g/mol
LogP1.27
Rot. Bonds3

About 4-bromo-1-ethyl-3-nitropyrazole-5-carboxylic acid

4-bromo-1-ethyl-3-nitropyrazole-5-carboxylic acid (PubChem CID 19619925) has the molecular formula C6H6BrN3O4 and a molecular weight of 264.03 g/mol. Its IUPAC name is 4-bromo-1-ethyl-3-nitropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-ethyl-3-nitropyrazole-5-carboxylic acid
PubChem CID19619925
Molecular FormulaC6H6BrN3O4
Molecular Weight264.03 g/mol
Exact Mass262.95
IUPAC Name4-bromo-1-ethyl-3-nitropyrazole-5-carboxylic acid
SMILESCCn1nc([N+](=O)[O-])c(Br)c1C(=O)O
InChIInChI=1S/C6H6BrN3O4/c1-2-9-4(6(11)12)3(7)5(8-9)10(13)14/h2H2,1H3,(H,11,12)
InChIKeyUHTPCHRXLDXGBT-UHFFFAOYSA-N
XLogP1.27
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.03
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-bromo-1-ethyl-3-nitropyrazole-5-carboxylic acid?
The IUPAC name of 4-bromo-1-ethyl-3-nitropyrazole-5-carboxylic acid (CID 19619925) is 4-bromo-1-ethyl-3-nitropyrazole-5-carboxylic acid.
What is the SMILES notation for 4-bromo-1-ethyl-3-nitropyrazole-5-carboxylic acid?
The canonical SMILES for 4-bromo-1-ethyl-3-nitropyrazole-5-carboxylic acid is CCn1nc([N+](=O)[O-])c(Br)c1C(=O)O.
What is the InChIKey of 4-bromo-1-ethyl-3-nitropyrazole-5-carboxylic acid?
The InChIKey is UHTPCHRXLDXGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN3O4/c1-2-9-4(6(11)12)3(7)5(8-9)10(13)14/h2H2,1H3,(H,11,12).
What are the key properties of 4-bromo-1-ethyl-3-nitropyrazole-5-carboxylic acid?
4-bromo-1-ethyl-3-nitropyrazole-5-carboxylic acid has a molecular weight of 264.03 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-3-nitropyrazole-5-carboxylic acid is sourced from PubChem (CID 19619925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).