4-bromo-3,5-dimethyl-1-[[(2S)-oxiran-2-yl]methyl]pyrazole

C8H11BrN2O — CID 130493030

IUPAC4-bromo-3,5-dimethyl-1-[[(2S)-oxiran-2-yl]methyl]pyrazole
SMILESCc1nn(C[C@H]2CO2)c(C)c1Br
InChIInChI=1S/C8H11BrN2O/c1-5-8(9)6(2)11(10-5)3-7-4-12-7/h7H,3-4H2,1-2H3/t7-/m0/s1
InChIKeyOAIOGGXBUSAKTH-ZETCQYMHSA-N
MW231.09 g/mol
LogP1.66
Rot. Bonds2

About 4-bromo-3,5-dimethyl-1-[[(2S)-oxiran-2-yl]methyl]pyrazole

4-bromo-3,5-dimethyl-1-[[(2S)-oxiran-2-yl]methyl]pyrazole (PubChem CID 130493030) has the molecular formula C8H11BrN2O and a molecular weight of 231.09 g/mol. Its IUPAC name is 4-bromo-3,5-dimethyl-1-[[(2S)-oxiran-2-yl]methyl]pyrazole.

Molecular Properties

Compound Name4-bromo-3,5-dimethyl-1-[[(2S)-oxiran-2-yl]methyl]pyrazole
PubChem CID130493030
Molecular FormulaC8H11BrN2O
Molecular Weight231.09 g/mol
Exact Mass230.01
IUPAC Name4-bromo-3,5-dimethyl-1-[[(2S)-oxiran-2-yl]methyl]pyrazole
SMILESCc1nn(C[C@H]2CO2)c(C)c1Br
InChIInChI=1S/C8H11BrN2O/c1-5-8(9)6(2)11(10-5)3-7-4-12-7/h7H,3-4H2,1-2H3/t7-/m0/s1
InChIKeyOAIOGGXBUSAKTH-ZETCQYMHSA-N
XLogP1.66
TPSA30.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-bromo-3,5-dimethyl-1-[[(2S)-oxiran-2-yl]methyl]pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-dimethyl-1-[[(2S)-oxiran-2-yl]methyl]pyrazole?
The IUPAC name of 4-bromo-3,5-dimethyl-1-[[(2S)-oxiran-2-yl]methyl]pyrazole (CID 130493030) is 4-bromo-3,5-dimethyl-1-[[(2S)-oxiran-2-yl]methyl]pyrazole.
What is the SMILES notation for 4-bromo-3,5-dimethyl-1-[[(2S)-oxiran-2-yl]methyl]pyrazole?
The canonical SMILES for 4-bromo-3,5-dimethyl-1-[[(2S)-oxiran-2-yl]methyl]pyrazole is Cc1nn(C[C@H]2CO2)c(C)c1Br.
What is the InChIKey of 4-bromo-3,5-dimethyl-1-[[(2S)-oxiran-2-yl]methyl]pyrazole?
The InChIKey is OAIOGGXBUSAKTH-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H11BrN2O/c1-5-8(9)6(2)11(10-5)3-7-4-12-7/h7H,3-4H2,1-2H3/t7-/m0/s1.
What are the key properties of 4-bromo-3,5-dimethyl-1-[[(2S)-oxiran-2-yl]methyl]pyrazole?
4-bromo-3,5-dimethyl-1-[[(2S)-oxiran-2-yl]methyl]pyrazole has a molecular weight of 231.09 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-dimethyl-1-[[(2S)-oxiran-2-yl]methyl]pyrazole is sourced from PubChem (CID 130493030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).