4-bromo-3-iodo-1-propan-2-ylpyrazole

C6H8BrIN2 — CID 79785174

IUPAC4-bromo-3-iodo-1-propan-2-ylpyrazole
SMILESCC(C)n1cc(Br)c(I)n1
InChIInChI=1S/C6H8BrIN2/c1-4(2)10-3-5(7)6(8)9-10/h3-4H,1-2H3
InChIKeyJBYMNUPGBGEEFQ-UHFFFAOYSA-N
MW314.95 g/mol
LogP2.83
Rot. Bonds1

About 4-bromo-3-iodo-1-propan-2-ylpyrazole

4-bromo-3-iodo-1-propan-2-ylpyrazole (PubChem CID 79785174) has the molecular formula C6H8BrIN2 and a molecular weight of 314.95 g/mol. Its IUPAC name is 4-bromo-3-iodo-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name4-bromo-3-iodo-1-propan-2-ylpyrazole
PubChem CID79785174
Molecular FormulaC6H8BrIN2
Molecular Weight314.95 g/mol
Exact Mass313.89
IUPAC Name4-bromo-3-iodo-1-propan-2-ylpyrazole
SMILESCC(C)n1cc(Br)c(I)n1
InChIInChI=1S/C6H8BrIN2/c1-4(2)10-3-5(7)6(8)9-10/h3-4H,1-2H3
InChIKeyJBYMNUPGBGEEFQ-UHFFFAOYSA-N
XLogP2.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.95
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-iodo-1-propan-2-ylpyrazole?
The IUPAC name of 4-bromo-3-iodo-1-propan-2-ylpyrazole (CID 79785174) is 4-bromo-3-iodo-1-propan-2-ylpyrazole.
What is the SMILES notation for 4-bromo-3-iodo-1-propan-2-ylpyrazole?
The canonical SMILES for 4-bromo-3-iodo-1-propan-2-ylpyrazole is CC(C)n1cc(Br)c(I)n1.
What is the InChIKey of 4-bromo-3-iodo-1-propan-2-ylpyrazole?
The InChIKey is JBYMNUPGBGEEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrIN2/c1-4(2)10-3-5(7)6(8)9-10/h3-4H,1-2H3.
What are the key properties of 4-bromo-3-iodo-1-propan-2-ylpyrazole?
4-bromo-3-iodo-1-propan-2-ylpyrazole has a molecular weight of 314.95 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-iodo-1-propan-2-ylpyrazole is sourced from PubChem (CID 79785174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).