4-bromo-1-(oxiran-2-ylmethyl)pyrazole

C6H7BrN2O — CID 61034660

IUPAC4-bromo-1-(oxiran-2-ylmethyl)pyrazole
SMILESBrc1cnn(CC2CO2)c1
InChIInChI=1S/C6H7BrN2O/c7-5-1-8-9(2-5)3-6-4-10-6/h1-2,6H,3-4H2
InChIKeyYZEDFBDUNHTWBE-UHFFFAOYSA-N
MW203.04 g/mol
LogP1.04
Rot. Bonds2

About 4-bromo-1-(oxiran-2-ylmethyl)pyrazole

4-bromo-1-(oxiran-2-ylmethyl)pyrazole (PubChem CID 61034660) has the molecular formula C6H7BrN2O and a molecular weight of 203.04 g/mol. Its IUPAC name is 4-bromo-1-(oxiran-2-ylmethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-(oxiran-2-ylmethyl)pyrazole
PubChem CID61034660
Molecular FormulaC6H7BrN2O
Molecular Weight203.04 g/mol
Exact Mass201.97
IUPAC Name4-bromo-1-(oxiran-2-ylmethyl)pyrazole
SMILESBrc1cnn(CC2CO2)c1
InChIInChI=1S/C6H7BrN2O/c7-5-1-8-9(2-5)3-6-4-10-6/h1-2,6H,3-4H2
InChIKeyYZEDFBDUNHTWBE-UHFFFAOYSA-N
XLogP1.04
TPSA30.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.04
LogP ≤ 51.04
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(oxiran-2-ylmethyl)pyrazole?
The IUPAC name of 4-bromo-1-(oxiran-2-ylmethyl)pyrazole (CID 61034660) is 4-bromo-1-(oxiran-2-ylmethyl)pyrazole.
What is the SMILES notation for 4-bromo-1-(oxiran-2-ylmethyl)pyrazole?
The canonical SMILES for 4-bromo-1-(oxiran-2-ylmethyl)pyrazole is Brc1cnn(CC2CO2)c1.
What is the InChIKey of 4-bromo-1-(oxiran-2-ylmethyl)pyrazole?
The InChIKey is YZEDFBDUNHTWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2O/c7-5-1-8-9(2-5)3-6-4-10-6/h1-2,6H,3-4H2.
What are the key properties of 4-bromo-1-(oxiran-2-ylmethyl)pyrazole?
4-bromo-1-(oxiran-2-ylmethyl)pyrazole has a molecular weight of 203.04 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(oxiran-2-ylmethyl)pyrazole is sourced from PubChem (CID 61034660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).