4-bromo-1-(difluoromethyl)-3-iodopyrazole

C4H2BrF2IN2 — CID 164718611

IUPAC4-bromo-1-(difluoromethyl)-3-iodopyrazole
SMILESFC(F)n1cc(Br)c(I)n1
InChIInChI=1S/C4H2BrF2IN2/c5-2-1-10(4(6)7)9-3(2)8/h1,4H
InChIKeyIPRUTRSLLDRVET-UHFFFAOYSA-N
MW322.88 g/mol
LogP2.65
Rot. Bonds1

About 4-bromo-1-(difluoromethyl)-3-iodopyrazole

4-bromo-1-(difluoromethyl)-3-iodopyrazole (PubChem CID 164718611) has the molecular formula C4H2BrF2IN2 and a molecular weight of 322.88 g/mol. Its IUPAC name is 4-bromo-1-(difluoromethyl)-3-iodopyrazole.

Molecular Properties

Compound Name4-bromo-1-(difluoromethyl)-3-iodopyrazole
PubChem CID164718611
Molecular FormulaC4H2BrF2IN2
Molecular Weight322.88 g/mol
Exact Mass321.84
IUPAC Name4-bromo-1-(difluoromethyl)-3-iodopyrazole
SMILESFC(F)n1cc(Br)c(I)n1
InChIInChI=1S/C4H2BrF2IN2/c5-2-1-10(4(6)7)9-3(2)8/h1,4H
InChIKeyIPRUTRSLLDRVET-UHFFFAOYSA-N
XLogP2.65
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.88
LogP ≤ 52.65
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-1-(difluoromethyl)-3-iodopyrazole?
The IUPAC name of 4-bromo-1-(difluoromethyl)-3-iodopyrazole (CID 164718611) is 4-bromo-1-(difluoromethyl)-3-iodopyrazole.
What is the SMILES notation for 4-bromo-1-(difluoromethyl)-3-iodopyrazole?
The canonical SMILES for 4-bromo-1-(difluoromethyl)-3-iodopyrazole is FC(F)n1cc(Br)c(I)n1.
What is the InChIKey of 4-bromo-1-(difluoromethyl)-3-iodopyrazole?
The InChIKey is IPRUTRSLLDRVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BrF2IN2/c5-2-1-10(4(6)7)9-3(2)8/h1,4H.
What are the key properties of 4-bromo-1-(difluoromethyl)-3-iodopyrazole?
4-bromo-1-(difluoromethyl)-3-iodopyrazole has a molecular weight of 322.88 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(difluoromethyl)-3-iodopyrazole is sourced from PubChem (CID 164718611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).