5-bromo-4-iodo-1H-pyrazole

C3H2BrIN2 — CID 91663939

IUPAC5-bromo-4-iodo-1H-pyrazole
SMILESBrc1[nH]ncc1I
InChIInChI=1S/C3H2BrIN2/c4-3-2(5)1-6-7-3/h1H,(H,6,7)
InChIKeyGCXJYBLZNXJFHY-UHFFFAOYSA-N
MW272.87 g/mol
LogP1.78
Rot. Bonds

About 5-bromo-4-iodo-1H-pyrazole

5-bromo-4-iodo-1H-pyrazole (PubChem CID 91663939) has the molecular formula C3H2BrIN2 and a molecular weight of 272.87 g/mol. Its IUPAC name is 5-bromo-4-iodo-1H-pyrazole.

Molecular Properties

Compound Name5-bromo-4-iodo-1H-pyrazole
PubChem CID91663939
Molecular FormulaC3H2BrIN2
Molecular Weight272.87 g/mol
Exact Mass271.84
IUPAC Name5-bromo-4-iodo-1H-pyrazole
SMILESBrc1[nH]ncc1I
InChIInChI=1S/C3H2BrIN2/c4-3-2(5)1-6-7-3/h1H,(H,6,7)
InChIKeyGCXJYBLZNXJFHY-UHFFFAOYSA-N
XLogP1.78
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.87
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-iodo-1H-pyrazole?
The IUPAC name of 5-bromo-4-iodo-1H-pyrazole (CID 91663939) is 5-bromo-4-iodo-1H-pyrazole.
What is the SMILES notation for 5-bromo-4-iodo-1H-pyrazole?
The canonical SMILES for 5-bromo-4-iodo-1H-pyrazole is Brc1[nH]ncc1I.
What is the InChIKey of 5-bromo-4-iodo-1H-pyrazole?
The InChIKey is GCXJYBLZNXJFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2BrIN2/c4-3-2(5)1-6-7-3/h1H,(H,6,7).
What are the key properties of 5-bromo-4-iodo-1H-pyrazole?
5-bromo-4-iodo-1H-pyrazole has a molecular weight of 272.87 g/mol, XLogP of 1.78, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-iodo-1H-pyrazole is sourced from PubChem (CID 91663939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).