4-bromo-5-tert-butyl-3-fluoro-1-methylpyrazole

C8H12BrFN2 — CID 149232617

IUPAC4-bromo-5-tert-butyl-3-fluoro-1-methylpyrazole
SMILESCn1nc(F)c(Br)c1C(C)(C)C
InChIInChI=1S/C8H12BrFN2/c1-8(2,3)6-5(9)7(10)11-12(6)4/h1-4H3
InChIKeyXKPBYHAMYHRMBU-UHFFFAOYSA-N
MW235.10 g/mol
LogP2.62
Rot. Bonds

About 4-bromo-5-tert-butyl-3-fluoro-1-methylpyrazole

4-bromo-5-tert-butyl-3-fluoro-1-methylpyrazole (PubChem CID 149232617) has the molecular formula C8H12BrFN2 and a molecular weight of 235.10 g/mol. Its IUPAC name is 4-bromo-5-tert-butyl-3-fluoro-1-methylpyrazole.

Molecular Properties

Compound Name4-bromo-5-tert-butyl-3-fluoro-1-methylpyrazole
PubChem CID149232617
Molecular FormulaC8H12BrFN2
Molecular Weight235.10 g/mol
Exact Mass234.02
IUPAC Name4-bromo-5-tert-butyl-3-fluoro-1-methylpyrazole
SMILESCn1nc(F)c(Br)c1C(C)(C)C
InChIInChI=1S/C8H12BrFN2/c1-8(2,3)6-5(9)7(10)11-12(6)4/h1-4H3
InChIKeyXKPBYHAMYHRMBU-UHFFFAOYSA-N
XLogP2.62
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.10
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-bromo-5-tert-butyl-3-fluoro-1-methylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-tert-butyl-3-fluoro-1-methylpyrazole?
The IUPAC name of 4-bromo-5-tert-butyl-3-fluoro-1-methylpyrazole (CID 149232617) is 4-bromo-5-tert-butyl-3-fluoro-1-methylpyrazole.
What is the SMILES notation for 4-bromo-5-tert-butyl-3-fluoro-1-methylpyrazole?
The canonical SMILES for 4-bromo-5-tert-butyl-3-fluoro-1-methylpyrazole is Cn1nc(F)c(Br)c1C(C)(C)C.
What is the InChIKey of 4-bromo-5-tert-butyl-3-fluoro-1-methylpyrazole?
The InChIKey is XKPBYHAMYHRMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrFN2/c1-8(2,3)6-5(9)7(10)11-12(6)4/h1-4H3.
What are the key properties of 4-bromo-5-tert-butyl-3-fluoro-1-methylpyrazole?
4-bromo-5-tert-butyl-3-fluoro-1-methylpyrazole has a molecular weight of 235.10 g/mol, XLogP of 2.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-tert-butyl-3-fluoro-1-methylpyrazole is sourced from PubChem (CID 149232617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).