4-bromo-5-[[3-(bromomethyl)oxolan-3-yl]methyl]-1,3-dimethylpyrazole

C11H16Br2N2O — CID 66048334

IUPAC4-bromo-5-[[3-(bromomethyl)oxolan-3-yl]methyl]-1,3-dimethylpyrazole
SMILESCc1nn(C)c(CC2(CBr)CCOC2)c1Br
InChIInChI=1S/C11H16Br2N2O/c1-8-10(13)9(15(2)14-8)5-11(6-12)3-4-16-7-11/h3-7H2,1-2H3
InChIKeyVQBMEGQFJAOJNP-UHFFFAOYSA-N
MW352.07 g/mol
LogP2.84
Rot. Bonds3

About 4-bromo-5-[[3-(bromomethyl)oxolan-3-yl]methyl]-1,3-dimethylpyrazole

4-bromo-5-[[3-(bromomethyl)oxolan-3-yl]methyl]-1,3-dimethylpyrazole (PubChem CID 66048334) has the molecular formula C11H16Br2N2O and a molecular weight of 352.07 g/mol. Its IUPAC name is 4-bromo-5-[[3-(bromomethyl)oxolan-3-yl]methyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-bromo-5-[[3-(bromomethyl)oxolan-3-yl]methyl]-1,3-dimethylpyrazole
PubChem CID66048334
Molecular FormulaC11H16Br2N2O
Molecular Weight352.07 g/mol
Exact Mass349.96
IUPAC Name4-bromo-5-[[3-(bromomethyl)oxolan-3-yl]methyl]-1,3-dimethylpyrazole
SMILESCc1nn(C)c(CC2(CBr)CCOC2)c1Br
InChIInChI=1S/C11H16Br2N2O/c1-8-10(13)9(15(2)14-8)5-11(6-12)3-4-16-7-11/h3-7H2,1-2H3
InChIKeyVQBMEGQFJAOJNP-UHFFFAOYSA-N
XLogP2.84
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.07
LogP ≤ 52.84
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 4-bromo-5-[[3-(bromomethyl)oxolan-3-yl]methyl]-1,3-dimethylpyrazole?
The IUPAC name of 4-bromo-5-[[3-(bromomethyl)oxolan-3-yl]methyl]-1,3-dimethylpyrazole (CID 66048334) is 4-bromo-5-[[3-(bromomethyl)oxolan-3-yl]methyl]-1,3-dimethylpyrazole.
What is the SMILES notation for 4-bromo-5-[[3-(bromomethyl)oxolan-3-yl]methyl]-1,3-dimethylpyrazole?
The canonical SMILES for 4-bromo-5-[[3-(bromomethyl)oxolan-3-yl]methyl]-1,3-dimethylpyrazole is Cc1nn(C)c(CC2(CBr)CCOC2)c1Br.
What is the InChIKey of 4-bromo-5-[[3-(bromomethyl)oxolan-3-yl]methyl]-1,3-dimethylpyrazole?
The InChIKey is VQBMEGQFJAOJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Br2N2O/c1-8-10(13)9(15(2)14-8)5-11(6-12)3-4-16-7-11/h3-7H2,1-2H3.
What are the key properties of 4-bromo-5-[[3-(bromomethyl)oxolan-3-yl]methyl]-1,3-dimethylpyrazole?
4-bromo-5-[[3-(bromomethyl)oxolan-3-yl]methyl]-1,3-dimethylpyrazole has a molecular weight of 352.07 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[[3-(bromomethyl)oxolan-3-yl]methyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 66048334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).