1-(2-bromoethyl)-3-nitropyrazole

C5H6BrN3O2 — CID 50987300

IUPAC1-(2-bromoethyl)-3-nitropyrazole
SMILESO=[N+]([O-])c1ccn(CCBr)n1
InChIInChI=1S/C5H6BrN3O2/c6-2-4-8-3-1-5(7-8)9(10)11/h1,3H,2,4H2
InChIKeyPHKHRTPFEHTJFQ-UHFFFAOYSA-N
MW220.03 g/mol
LogP1.19
Rot. Bonds3

About 1-(2-bromoethyl)-3-nitropyrazole

1-(2-bromoethyl)-3-nitropyrazole (PubChem CID 50987300) has the molecular formula C5H6BrN3O2 and a molecular weight of 220.03 g/mol. Its IUPAC name is 1-(2-bromoethyl)-3-nitropyrazole.

Molecular Properties

Compound Name1-(2-bromoethyl)-3-nitropyrazole
PubChem CID50987300
Molecular FormulaC5H6BrN3O2
Molecular Weight220.03 g/mol
Exact Mass218.96
IUPAC Name1-(2-bromoethyl)-3-nitropyrazole
SMILESO=[N+]([O-])c1ccn(CCBr)n1
InChIInChI=1S/C5H6BrN3O2/c6-2-4-8-3-1-5(7-8)9(10)11/h1,3H,2,4H2
InChIKeyPHKHRTPFEHTJFQ-UHFFFAOYSA-N
XLogP1.19
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.03
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 1-(2-bromoethyl)-3-nitropyrazole?
The IUPAC name of 1-(2-bromoethyl)-3-nitropyrazole (CID 50987300) is 1-(2-bromoethyl)-3-nitropyrazole.
What is the SMILES notation for 1-(2-bromoethyl)-3-nitropyrazole?
The canonical SMILES for 1-(2-bromoethyl)-3-nitropyrazole is O=[N+]([O-])c1ccn(CCBr)n1.
What is the InChIKey of 1-(2-bromoethyl)-3-nitropyrazole?
The InChIKey is PHKHRTPFEHTJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrN3O2/c6-2-4-8-3-1-5(7-8)9(10)11/h1,3H,2,4H2.
What are the key properties of 1-(2-bromoethyl)-3-nitropyrazole?
1-(2-bromoethyl)-3-nitropyrazole has a molecular weight of 220.03 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-3-nitropyrazole is sourced from PubChem (CID 50987300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).