5-bromo-3-iodo-1-(oxan-2-yl)pyrazole

C8H10BrIN2O — CID 175468670

IUPAC5-bromo-3-iodo-1-(oxan-2-yl)pyrazole
SMILESBrc1cc(I)nn1C1CCCCO1
InChIInChI=1S/C8H10BrIN2O/c9-6-5-7(10)11-12(6)8-3-1-2-4-13-8/h5,8H,1-4H2
InChIKeyRVIGTEAWRLBWKC-UHFFFAOYSA-N
MW356.99 g/mol
LogP2.95
Rot. Bonds1

About 5-bromo-3-iodo-1-(oxan-2-yl)pyrazole

5-bromo-3-iodo-1-(oxan-2-yl)pyrazole (PubChem CID 175468670) has the molecular formula C8H10BrIN2O and a molecular weight of 356.99 g/mol. Its IUPAC name is 5-bromo-3-iodo-1-(oxan-2-yl)pyrazole.

Molecular Properties

Compound Name5-bromo-3-iodo-1-(oxan-2-yl)pyrazole
PubChem CID175468670
Molecular FormulaC8H10BrIN2O
Molecular Weight356.99 g/mol
Exact Mass355.90
IUPAC Name5-bromo-3-iodo-1-(oxan-2-yl)pyrazole
SMILESBrc1cc(I)nn1C1CCCCO1
InChIInChI=1S/C8H10BrIN2O/c9-6-5-7(10)11-12(6)8-3-1-2-4-13-8/h5,8H,1-4H2
InChIKeyRVIGTEAWRLBWKC-UHFFFAOYSA-N
XLogP2.95
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.99
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-3-iodo-1-(oxan-2-yl)pyrazole?
The IUPAC name of 5-bromo-3-iodo-1-(oxan-2-yl)pyrazole (CID 175468670) is 5-bromo-3-iodo-1-(oxan-2-yl)pyrazole.
What is the SMILES notation for 5-bromo-3-iodo-1-(oxan-2-yl)pyrazole?
The canonical SMILES for 5-bromo-3-iodo-1-(oxan-2-yl)pyrazole is Brc1cc(I)nn1C1CCCCO1.
What is the InChIKey of 5-bromo-3-iodo-1-(oxan-2-yl)pyrazole?
The InChIKey is RVIGTEAWRLBWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrIN2O/c9-6-5-7(10)11-12(6)8-3-1-2-4-13-8/h5,8H,1-4H2.
What are the key properties of 5-bromo-3-iodo-1-(oxan-2-yl)pyrazole?
5-bromo-3-iodo-1-(oxan-2-yl)pyrazole has a molecular weight of 356.99 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-iodo-1-(oxan-2-yl)pyrazole is sourced from PubChem (CID 175468670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).