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'}

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Related Compounds

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CID 21859703
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CID 2778421
2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-ol
CID 19619764
4-bromo-1-(2-methoxyethyl)-3,5-dimethyl-1H-pyrazole
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1-(4-Bromo-3,5-dimethyl-1h-pyrazol-1-yl)acetone
CID 3400036
Methyl 4-bromo-3,5-dimethyl-1H-pyrazole-1-propanoate
CID 7017606
3-(4-Bromo-3,5-dimethyl-1h-pyrazol-1-yl)-propionaldehyde
CID 63040397
(2R)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-ol
CID 106932965
4-bromo-3,5-dimethyl-1-[(2R)-oxolan-2-yl]pyrazole
CID 155936486
4-Bromo-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
CID 55038897
4-Bromo-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole
CID 62128422

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).