3-bromo-4-fluoro-1-methylpyrazole

C4H4BrFN2 — CID 131506344

IUPAC3-bromo-4-fluoro-1-methylpyrazole
SMILESCn1cc(F)c(Br)n1
InChIInChI=1S/C4H4BrFN2/c1-8-2-3(6)4(5)7-8/h2H,1H3
InChIKeyDQHYWXJVTUZXTM-UHFFFAOYSA-N
MW178.99 g/mol
LogP1.32
Rot. Bonds

About 3-bromo-4-fluoro-1-methylpyrazole

3-bromo-4-fluoro-1-methylpyrazole (PubChem CID 131506344) has the molecular formula C4H4BrFN2 and a molecular weight of 178.99 g/mol. Its IUPAC name is 3-bromo-4-fluoro-1-methylpyrazole.

Molecular Properties

Compound Name3-bromo-4-fluoro-1-methylpyrazole
PubChem CID131506344
Molecular FormulaC4H4BrFN2
Molecular Weight178.99 g/mol
Exact Mass177.95
IUPAC Name3-bromo-4-fluoro-1-methylpyrazole
SMILESCn1cc(F)c(Br)n1
InChIInChI=1S/C4H4BrFN2/c1-8-2-3(6)4(5)7-8/h2H,1H3
InChIKeyDQHYWXJVTUZXTM-UHFFFAOYSA-N
XLogP1.32
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.99
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-1-methylpyrazole?
The IUPAC name of 3-bromo-4-fluoro-1-methylpyrazole (CID 131506344) is 3-bromo-4-fluoro-1-methylpyrazole.
What is the SMILES notation for 3-bromo-4-fluoro-1-methylpyrazole?
The canonical SMILES for 3-bromo-4-fluoro-1-methylpyrazole is Cn1cc(F)c(Br)n1.
What is the InChIKey of 3-bromo-4-fluoro-1-methylpyrazole?
The InChIKey is DQHYWXJVTUZXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrFN2/c1-8-2-3(6)4(5)7-8/h2H,1H3.
What are the key properties of 3-bromo-4-fluoro-1-methylpyrazole?
3-bromo-4-fluoro-1-methylpyrazole has a molecular weight of 178.99 g/mol, XLogP of 1.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-1-methylpyrazole is sourced from PubChem (CID 131506344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).