3-bromo-5-(bromomethyl)-1H-pyrazole

C4H4Br2N2 — CID 174657207

IUPAC3-bromo-5-(bromomethyl)-1H-pyrazole
SMILESBrCc1cc(Br)n[nH]1
InChIInChI=1S/C4H4Br2N2/c5-2-3-1-4(6)8-7-3/h1H,2H2,(H,7,8)
InChIKeyACBNJEKTCPMGFK-UHFFFAOYSA-N
MW239.90 g/mol
LogP2.07
Rot. Bonds1

About 3-bromo-5-(bromomethyl)-1H-pyrazole

3-bromo-5-(bromomethyl)-1H-pyrazole (PubChem CID 174657207) has the molecular formula C4H4Br2N2 and a molecular weight of 239.90 g/mol. Its IUPAC name is 3-bromo-5-(bromomethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-bromo-5-(bromomethyl)-1H-pyrazole
PubChem CID174657207
Molecular FormulaC4H4Br2N2
Molecular Weight239.90 g/mol
Exact Mass237.87
IUPAC Name3-bromo-5-(bromomethyl)-1H-pyrazole
SMILESBrCc1cc(Br)n[nH]1
InChIInChI=1S/C4H4Br2N2/c5-2-3-1-4(6)8-7-3/h1H,2H2,(H,7,8)
InChIKeyACBNJEKTCPMGFK-UHFFFAOYSA-N
XLogP2.07
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.90
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-bromo-5-(bromomethyl)-1H-pyrazole?
The IUPAC name of 3-bromo-5-(bromomethyl)-1H-pyrazole (CID 174657207) is 3-bromo-5-(bromomethyl)-1H-pyrazole.
What is the SMILES notation for 3-bromo-5-(bromomethyl)-1H-pyrazole?
The canonical SMILES for 3-bromo-5-(bromomethyl)-1H-pyrazole is BrCc1cc(Br)n[nH]1.
What is the InChIKey of 3-bromo-5-(bromomethyl)-1H-pyrazole?
The InChIKey is ACBNJEKTCPMGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Br2N2/c5-2-3-1-4(6)8-7-3/h1H,2H2,(H,7,8).
What are the key properties of 3-bromo-5-(bromomethyl)-1H-pyrazole?
3-bromo-5-(bromomethyl)-1H-pyrazole has a molecular weight of 239.90 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(bromomethyl)-1H-pyrazole is sourced from PubChem (CID 174657207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).