2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol

C6H8BrN3O3 — CID 135241157

IUPAC2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol
SMILESO=[N+]([O-])c1cc(CBr)n(CCO)n1
InChIInChI=1S/C6H8BrN3O3/c7-4-5-3-6(10(12)13)8-9(5)1-2-11/h3,11H,1-2,4H2
InChIKeyXRKMMOKQPHIZBP-UHFFFAOYSA-N
MW250.05 g/mol
LogP0.68
Rot. Bonds4

About 2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol

2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol (PubChem CID 135241157) has the molecular formula C6H8BrN3O3 and a molecular weight of 250.05 g/mol. Its IUPAC name is 2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol
PubChem CID135241157
Molecular FormulaC6H8BrN3O3
Molecular Weight250.05 g/mol
Exact Mass248.97
IUPAC Name2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol
SMILESO=[N+]([O-])c1cc(CBr)n(CCO)n1
InChIInChI=1S/C6H8BrN3O3/c7-4-5-3-6(10(12)13)8-9(5)1-2-11/h3,11H,1-2,4H2
InChIKeyXRKMMOKQPHIZBP-UHFFFAOYSA-N
XLogP0.68
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.05
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol?
The IUPAC name of 2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol (CID 135241157) is 2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol?
The canonical SMILES for 2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol is O=[N+]([O-])c1cc(CBr)n(CCO)n1.
What is the InChIKey of 2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol?
The InChIKey is XRKMMOKQPHIZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN3O3/c7-4-5-3-6(10(12)13)8-9(5)1-2-11/h3,11H,1-2,4H2.
What are the key properties of 2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol?
2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol has a molecular weight of 250.05 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol is sourced from PubChem (CID 135241157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).