3-[bromo(difluoro)methyl]-1-methylpyrazole

C5H5BrF2N2 — CID 125454101

IUPAC3-[bromo(difluoro)methyl]-1-methylpyrazole
SMILESCn1ccc(C(F)(F)Br)n1
InChIInChI=1S/C5H5BrF2N2/c1-10-3-2-4(9-10)5(6,7)8/h2-3H,1H3
InChIKeyRMFNCXQJNQULBS-UHFFFAOYSA-N
MW211.01 g/mol
LogP1.86
Rot. Bonds1

About 3-[bromo(difluoro)methyl]-1-methylpyrazole

3-[bromo(difluoro)methyl]-1-methylpyrazole (PubChem CID 125454101) has the molecular formula C5H5BrF2N2 and a molecular weight of 211.01 g/mol. Its IUPAC name is 3-[bromo(difluoro)methyl]-1-methylpyrazole.

Molecular Properties

Compound Name3-[bromo(difluoro)methyl]-1-methylpyrazole
PubChem CID125454101
Molecular FormulaC5H5BrF2N2
Molecular Weight211.01 g/mol
Exact Mass209.96
IUPAC Name3-[bromo(difluoro)methyl]-1-methylpyrazole
SMILESCn1ccc(C(F)(F)Br)n1
InChIInChI=1S/C5H5BrF2N2/c1-10-3-2-4(9-10)5(6,7)8/h2-3H,1H3
InChIKeyRMFNCXQJNQULBS-UHFFFAOYSA-N
XLogP1.86
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.01
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[bromo(difluoro)methyl]-1-methylpyrazole?
The IUPAC name of 3-[bromo(difluoro)methyl]-1-methylpyrazole (CID 125454101) is 3-[bromo(difluoro)methyl]-1-methylpyrazole.
What is the SMILES notation for 3-[bromo(difluoro)methyl]-1-methylpyrazole?
The canonical SMILES for 3-[bromo(difluoro)methyl]-1-methylpyrazole is Cn1ccc(C(F)(F)Br)n1.
What is the InChIKey of 3-[bromo(difluoro)methyl]-1-methylpyrazole?
The InChIKey is RMFNCXQJNQULBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrF2N2/c1-10-3-2-4(9-10)5(6,7)8/h2-3H,1H3.
What are the key properties of 3-[bromo(difluoro)methyl]-1-methylpyrazole?
3-[bromo(difluoro)methyl]-1-methylpyrazole has a molecular weight of 211.01 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo(difluoro)methyl]-1-methylpyrazole is sourced from PubChem (CID 125454101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).