2-(2-ethyl-3,5-dimethyl-1H-pyrazol-2-ium-4-yl)ethanol bromide

C9H17BrN2O — CID 177256207

IUPAC2-(2-ethyl-3,5-dimethyl-1H-pyrazol-2-ium-4-yl)ethanol bromide
SMILESCC[n+]1[nH]c(C)c(CCO)c1C.[Br-]
InChIInChI=1S/C9H16N2O.BrH/c1-4-11-8(3)9(5-6-12)7(2)10-11;/h12H,4-6H2,1-3H3;1H
InChIKeyIZLGYIDMANVFGL-UHFFFAOYSA-N
MW249.15 g/mol
LogP-2.52
Rot. Bonds3

About 2-(2-ethyl-3,5-dimethyl-1H-pyrazol-2-ium-4-yl)ethanol bromide

2-(2-ethyl-3,5-dimethyl-1H-pyrazol-2-ium-4-yl)ethanol bromide (PubChem CID 177256207) has the molecular formula C9H17BrN2O and a molecular weight of 249.15 g/mol. Its IUPAC name is 2-(2-ethyl-3,5-dimethyl-1H-pyrazol-2-ium-4-yl)ethanol bromide.

Molecular Properties

Compound Name2-(2-ethyl-3,5-dimethyl-1H-pyrazol-2-ium-4-yl)ethanol bromide
PubChem CID177256207
Molecular FormulaC9H17BrN2O
Molecular Weight249.15 g/mol
Exact Mass248.05
IUPAC Name2-(2-ethyl-3,5-dimethyl-1H-pyrazol-2-ium-4-yl)ethanol bromide
SMILESCC[n+]1[nH]c(C)c(CCO)c1C.[Br-]
InChIInChI=1S/C9H16N2O.BrH/c1-4-11-8(3)9(5-6-12)7(2)10-11;/h12H,4-6H2,1-3H3;1H
InChIKeyIZLGYIDMANVFGL-UHFFFAOYSA-N
XLogP-2.52
TPSA39.90 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 5-2.52
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-3,5-dimethyl-1H-pyrazol-2-ium-4-yl)ethanol bromide?
The IUPAC name of 2-(2-ethyl-3,5-dimethyl-1H-pyrazol-2-ium-4-yl)ethanol bromide (CID 177256207) is 2-(2-ethyl-3,5-dimethyl-1H-pyrazol-2-ium-4-yl)ethanol bromide.
What is the SMILES notation for 2-(2-ethyl-3,5-dimethyl-1H-pyrazol-2-ium-4-yl)ethanol bromide?
The canonical SMILES for 2-(2-ethyl-3,5-dimethyl-1H-pyrazol-2-ium-4-yl)ethanol bromide is CC[n+]1[nH]c(C)c(CCO)c1C.[Br-].
What is the InChIKey of 2-(2-ethyl-3,5-dimethyl-1H-pyrazol-2-ium-4-yl)ethanol bromide?
The InChIKey is IZLGYIDMANVFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O.BrH/c1-4-11-8(3)9(5-6-12)7(2)10-11;/h12H,4-6H2,1-3H3;1H.
What are the key properties of 2-(2-ethyl-3,5-dimethyl-1H-pyrazol-2-ium-4-yl)ethanol bromide?
2-(2-ethyl-3,5-dimethyl-1H-pyrazol-2-ium-4-yl)ethanol bromide has a molecular weight of 249.15 g/mol, XLogP of -2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-3,5-dimethyl-1H-pyrazol-2-ium-4-yl)ethanol bromide is sourced from PubChem (CID 177256207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).