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

C3H2BrN3O2 — CID 606370

IUPAC4-bromo-5-nitro-1H-pyrazole
SMILESO=[N+]([O-])c1[nH]ncc1Br
InChIInChI=1S/C3H2BrN3O2/c4-2-1-5-6-3(2)7(8)9/h1H,(H,5,6)
InChIKeyWEQNDTYVEHMMMX-UHFFFAOYSA-N
MW191.97 g/mol
LogP1.08
Rot. Bonds1

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

4-bromo-5-nitro-1H-pyrazole (PubChem CID 606370) has the molecular formula C3H2BrN3O2 and a molecular weight of 191.97 g/mol. Its IUPAC name is 4-bromo-5-nitro-1H-pyrazole.

Molecular Properties

Compound Name4-bromo-5-nitro-1H-pyrazole
PubChem CID606370
Molecular FormulaC3H2BrN3O2
Molecular Weight191.97 g/mol
Exact Mass190.93
IUPAC Name4-bromo-5-nitro-1H-pyrazole
SMILESO=[N+]([O-])c1[nH]ncc1Br
InChIInChI=1S/C3H2BrN3O2/c4-2-1-5-6-3(2)7(8)9/h1H,(H,5,6)
InChIKeyWEQNDTYVEHMMMX-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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Related Compounds

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4-bromo-N-(4-nitrophenyl)-1H-pyrazole-5-carboxamide
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1-(5-nitro-1H-pyrazol-4-yl)pyrrolidin-3-amine
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-nitro-1H-pyrazole?
The IUPAC name of 4-bromo-5-nitro-1H-pyrazole (CID 606370) is 4-bromo-5-nitro-1H-pyrazole.
What is the SMILES notation for 4-bromo-5-nitro-1H-pyrazole?
The canonical SMILES for 4-bromo-5-nitro-1H-pyrazole is O=[N+]([O-])c1[nH]ncc1Br.
What is the InChIKey of 4-bromo-5-nitro-1H-pyrazole?
The InChIKey is WEQNDTYVEHMMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2BrN3O2/c4-2-1-5-6-3(2)7(8)9/h1H,(H,5,6).
What are the key properties of 4-bromo-5-nitro-1H-pyrazole?
4-bromo-5-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 4-bromo-5-nitro-1H-pyrazole is sourced from PubChem (CID 606370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).