3-bromo-4,5-dinitro-1H-pyrazole

C3HBrN4O4 — CID 137295198

IUPAC3-bromo-4,5-dinitro-1H-pyrazole
SMILESO=[N+]([O-])c1[nH]nc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C3HBrN4O4/c4-2-1(7(9)10)3(6-5-2)8(11)12/h(H,5,6)
InChIKeyICVHYLSUJNHWAH-UHFFFAOYSA-N
MW236.97 g/mol
LogP0.99
Rot. Bonds2

About 3-bromo-4,5-dinitro-1H-pyrazole

3-bromo-4,5-dinitro-1H-pyrazole (PubChem CID 137295198) has the molecular formula C3HBrN4O4 and a molecular weight of 236.97 g/mol. Its IUPAC name is 3-bromo-4,5-dinitro-1H-pyrazole.

Molecular Properties

Compound Name3-bromo-4,5-dinitro-1H-pyrazole
PubChem CID137295198
Molecular FormulaC3HBrN4O4
Molecular Weight236.97 g/mol
Exact Mass235.92
IUPAC Name3-bromo-4,5-dinitro-1H-pyrazole
SMILESO=[N+]([O-])c1[nH]nc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C3HBrN4O4/c4-2-1(7(9)10)3(6-5-2)8(11)12/h(H,5,6)
InChIKeyICVHYLSUJNHWAH-UHFFFAOYSA-N
XLogP0.99
TPSA114.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.97
LogP ≤ 50.99
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 3-bromo-4,5-dinitro-1H-pyrazole?
The IUPAC name of 3-bromo-4,5-dinitro-1H-pyrazole (CID 137295198) is 3-bromo-4,5-dinitro-1H-pyrazole.
What is the SMILES notation for 3-bromo-4,5-dinitro-1H-pyrazole?
The canonical SMILES for 3-bromo-4,5-dinitro-1H-pyrazole is O=[N+]([O-])c1[nH]nc(Br)c1[N+](=O)[O-].
What is the InChIKey of 3-bromo-4,5-dinitro-1H-pyrazole?
The InChIKey is ICVHYLSUJNHWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HBrN4O4/c4-2-1(7(9)10)3(6-5-2)8(11)12/h(H,5,6).
What are the key properties of 3-bromo-4,5-dinitro-1H-pyrazole?
3-bromo-4,5-dinitro-1H-pyrazole has a molecular weight of 236.97 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4,5-dinitro-1H-pyrazole is sourced from PubChem (CID 137295198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).