1-[bromo(difluoro)methyl]-5-ethyl-4-iodopyrazole

C6H6BrF2IN2 — CID 90310422

IUPAC1-[bromo(difluoro)methyl]-5-ethyl-4-iodopyrazole
SMILESCCc1c(I)cnn1C(F)(F)Br
InChIInChI=1S/C6H6BrF2IN2/c1-2-5-4(10)3-11-12(5)6(7,8)9/h3H,2H2,1H3
InChIKeyOIKCVKHSXDLBEK-UHFFFAOYSA-N
MW350.93 g/mol
LogP2.95
Rot. Bonds2

About 1-[bromo(difluoro)methyl]-5-ethyl-4-iodopyrazole

1-[bromo(difluoro)methyl]-5-ethyl-4-iodopyrazole (PubChem CID 90310422) has the molecular formula C6H6BrF2IN2 and a molecular weight of 350.93 g/mol. Its IUPAC name is 1-[bromo(difluoro)methyl]-5-ethyl-4-iodopyrazole.

Molecular Properties

Compound Name1-[bromo(difluoro)methyl]-5-ethyl-4-iodopyrazole
PubChem CID90310422
Molecular FormulaC6H6BrF2IN2
Molecular Weight350.93 g/mol
Exact Mass349.87
IUPAC Name1-[bromo(difluoro)methyl]-5-ethyl-4-iodopyrazole
SMILESCCc1c(I)cnn1C(F)(F)Br
InChIInChI=1S/C6H6BrF2IN2/c1-2-5-4(10)3-11-12(5)6(7,8)9/h3H,2H2,1H3
InChIKeyOIKCVKHSXDLBEK-UHFFFAOYSA-N
XLogP2.95
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.93
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[bromo(difluoro)methyl]-5-ethyl-4-iodopyrazole?
The IUPAC name of 1-[bromo(difluoro)methyl]-5-ethyl-4-iodopyrazole (CID 90310422) is 1-[bromo(difluoro)methyl]-5-ethyl-4-iodopyrazole.
What is the SMILES notation for 1-[bromo(difluoro)methyl]-5-ethyl-4-iodopyrazole?
The canonical SMILES for 1-[bromo(difluoro)methyl]-5-ethyl-4-iodopyrazole is CCc1c(I)cnn1C(F)(F)Br.
What is the InChIKey of 1-[bromo(difluoro)methyl]-5-ethyl-4-iodopyrazole?
The InChIKey is OIKCVKHSXDLBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrF2IN2/c1-2-5-4(10)3-11-12(5)6(7,8)9/h3H,2H2,1H3.
What are the key properties of 1-[bromo(difluoro)methyl]-5-ethyl-4-iodopyrazole?
1-[bromo(difluoro)methyl]-5-ethyl-4-iodopyrazole has a molecular weight of 350.93 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo(difluoro)methyl]-5-ethyl-4-iodopyrazole is sourced from PubChem (CID 90310422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).