2-(2-ethyl-5-methyl-1H-pyrazol-2-ium-4-yl)ethanol bromide

C8H15BrN2O — CID 177256202

IUPAC2-(2-ethyl-5-methyl-1H-pyrazol-2-ium-4-yl)ethanol bromide
SMILESCC[n+]1cc(CCO)c(C)[nH]1.[Br-]
InChIInChI=1S/C8H14N2O.BrH/c1-3-10-6-8(4-5-11)7(2)9-10;/h6,11H,3-5H2,1-2H3;1H
InChIKeyFCDBLLSKCGVSRE-UHFFFAOYSA-N
MW235.12 g/mol
LogP-2.83
Rot. Bonds3

About 2-(2-ethyl-5-methyl-1H-pyrazol-2-ium-4-yl)ethanol bromide

2-(2-ethyl-5-methyl-1H-pyrazol-2-ium-4-yl)ethanol bromide (PubChem CID 177256202) has the molecular formula C8H15BrN2O and a molecular weight of 235.12 g/mol. Its IUPAC name is 2-(2-ethyl-5-methyl-1H-pyrazol-2-ium-4-yl)ethanol bromide.

Molecular Properties

Compound Name2-(2-ethyl-5-methyl-1H-pyrazol-2-ium-4-yl)ethanol bromide
PubChem CID177256202
Molecular FormulaC8H15BrN2O
Molecular Weight235.12 g/mol
Exact Mass234.04
IUPAC Name2-(2-ethyl-5-methyl-1H-pyrazol-2-ium-4-yl)ethanol bromide
SMILESCC[n+]1cc(CCO)c(C)[nH]1.[Br-]
InChIInChI=1S/C8H14N2O.BrH/c1-3-10-6-8(4-5-11)7(2)9-10;/h6,11H,3-5H2,1-2H3;1H
InChIKeyFCDBLLSKCGVSRE-UHFFFAOYSA-N
XLogP-2.83
TPSA39.90 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 5-2.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-5-methyl-1H-pyrazol-2-ium-4-yl)ethanol bromide?
The IUPAC name of 2-(2-ethyl-5-methyl-1H-pyrazol-2-ium-4-yl)ethanol bromide (CID 177256202) is 2-(2-ethyl-5-methyl-1H-pyrazol-2-ium-4-yl)ethanol bromide.
What is the SMILES notation for 2-(2-ethyl-5-methyl-1H-pyrazol-2-ium-4-yl)ethanol bromide?
The canonical SMILES for 2-(2-ethyl-5-methyl-1H-pyrazol-2-ium-4-yl)ethanol bromide is CC[n+]1cc(CCO)c(C)[nH]1.[Br-].
What is the InChIKey of 2-(2-ethyl-5-methyl-1H-pyrazol-2-ium-4-yl)ethanol bromide?
The InChIKey is FCDBLLSKCGVSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O.BrH/c1-3-10-6-8(4-5-11)7(2)9-10;/h6,11H,3-5H2,1-2H3;1H.
What are the key properties of 2-(2-ethyl-5-methyl-1H-pyrazol-2-ium-4-yl)ethanol bromide?
2-(2-ethyl-5-methyl-1H-pyrazol-2-ium-4-yl)ethanol bromide has a molecular weight of 235.12 g/mol, XLogP of -2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-5-methyl-1H-pyrazol-2-ium-4-yl)ethanol bromide is sourced from PubChem (CID 177256202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).