5-bromo-4-nitro-1H-pyrazole

C3H2BrN3O2 — CID 57336618

IUPAC5-bromo-4-nitro-1H-pyrazole
SMILESO=[N+]([O-])c1cn[nH]c1Br
InChIInChI=1S/C3H2BrN3O2/c4-3-2(7(8)9)1-5-6-3/h1H,(H,5,6)
InChIKeyXAURTANBYDETIM-UHFFFAOYSA-N
MW191.97 g/mol
LogP1.08
Rot. Bonds1

About 5-bromo-4-nitro-1H-pyrazole

5-bromo-4-nitro-1H-pyrazole (PubChem CID 57336618) has the molecular formula C3H2BrN3O2 and a molecular weight of 191.97 g/mol. Its IUPAC name is 5-bromo-4-nitro-1H-pyrazole.

Molecular Properties

Compound Name5-bromo-4-nitro-1H-pyrazole
PubChem CID57336618
Molecular FormulaC3H2BrN3O2
Molecular Weight191.97 g/mol
Exact Mass190.93
IUPAC Name5-bromo-4-nitro-1H-pyrazole
SMILESO=[N+]([O-])c1cn[nH]c1Br
InChIInChI=1S/C3H2BrN3O2/c4-3-2(7(8)9)1-5-6-3/h1H,(H,5,6)
InChIKeyXAURTANBYDETIM-UHFFFAOYSA-N
XLogP1.08
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.97
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-bromo-4-nitro-1H-pyrazole?
The IUPAC name of 5-bromo-4-nitro-1H-pyrazole (CID 57336618) is 5-bromo-4-nitro-1H-pyrazole.
What is the SMILES notation for 5-bromo-4-nitro-1H-pyrazole?
The canonical SMILES for 5-bromo-4-nitro-1H-pyrazole is O=[N+]([O-])c1cn[nH]c1Br.
What is the InChIKey of 5-bromo-4-nitro-1H-pyrazole?
The InChIKey is XAURTANBYDETIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2BrN3O2/c4-3-2(7(8)9)1-5-6-3/h1H,(H,5,6).
What are the key properties of 5-bromo-4-nitro-1H-pyrazole?
5-bromo-4-nitro-1H-pyrazole has a molecular weight of 191.97 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-nitro-1H-pyrazole is sourced from PubChem (CID 57336618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).