3-[(4-bromo-5,5-dimethyloxolan-3-yl)methyl]-1-methylpyrazole

C11H17BrN2O — CID 130961608

IUPAC3-[(4-bromo-5,5-dimethyloxolan-3-yl)methyl]-1-methylpyrazole
SMILESCn1ccc(CC2COC(C)(C)C2Br)n1
InChIInChI=1S/C11H17BrN2O/c1-11(2)10(12)8(7-15-11)6-9-4-5-14(3)13-9/h4-5,8,10H,6-7H2,1-3H3
InChIKeyQTWCMXUNLYQBRR-UHFFFAOYSA-N
MW273.17 g/mol
LogP2.15
Rot. Bonds2

About 3-[(4-bromo-5,5-dimethyloxolan-3-yl)methyl]-1-methylpyrazole

3-[(4-bromo-5,5-dimethyloxolan-3-yl)methyl]-1-methylpyrazole (PubChem CID 130961608) has the molecular formula C11H17BrN2O and a molecular weight of 273.17 g/mol. Its IUPAC name is 3-[(4-bromo-5,5-dimethyloxolan-3-yl)methyl]-1-methylpyrazole.

Molecular Properties

Compound Name3-[(4-bromo-5,5-dimethyloxolan-3-yl)methyl]-1-methylpyrazole
PubChem CID130961608
Molecular FormulaC11H17BrN2O
Molecular Weight273.17 g/mol
Exact Mass272.05
IUPAC Name3-[(4-bromo-5,5-dimethyloxolan-3-yl)methyl]-1-methylpyrazole
SMILESCn1ccc(CC2COC(C)(C)C2Br)n1
InChIInChI=1S/C11H17BrN2O/c1-11(2)10(12)8(7-15-11)6-9-4-5-14(3)13-9/h4-5,8,10H,6-7H2,1-3H3
InChIKeyQTWCMXUNLYQBRR-UHFFFAOYSA-N
XLogP2.15
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-5,5-dimethyloxolan-3-yl)methyl]-1-methylpyrazole?
The IUPAC name of 3-[(4-bromo-5,5-dimethyloxolan-3-yl)methyl]-1-methylpyrazole (CID 130961608) is 3-[(4-bromo-5,5-dimethyloxolan-3-yl)methyl]-1-methylpyrazole.
What is the SMILES notation for 3-[(4-bromo-5,5-dimethyloxolan-3-yl)methyl]-1-methylpyrazole?
The canonical SMILES for 3-[(4-bromo-5,5-dimethyloxolan-3-yl)methyl]-1-methylpyrazole is Cn1ccc(CC2COC(C)(C)C2Br)n1.
What is the InChIKey of 3-[(4-bromo-5,5-dimethyloxolan-3-yl)methyl]-1-methylpyrazole?
The InChIKey is QTWCMXUNLYQBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O/c1-11(2)10(12)8(7-15-11)6-9-4-5-14(3)13-9/h4-5,8,10H,6-7H2,1-3H3.
What are the key properties of 3-[(4-bromo-5,5-dimethyloxolan-3-yl)methyl]-1-methylpyrazole?
3-[(4-bromo-5,5-dimethyloxolan-3-yl)methyl]-1-methylpyrazole has a molecular weight of 273.17 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-5,5-dimethyloxolan-3-yl)methyl]-1-methylpyrazole is sourced from PubChem (CID 130961608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).