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

C8H12BrFN2 — CID 153449713

IUPAC3-bromo-1-tert-butyl-5-fluoro-4-methylpyrazole
SMILESCc1c(Br)nn(C(C)(C)C)c1F
InChIInChI=1S/C8H12BrFN2/c1-5-6(9)11-12(7(5)10)8(2,3)4/h1-4H3
InChIKeyFZZWTZBHCCBKPV-UHFFFAOYSA-N
MW235.10 g/mol
LogP2.85
Rot. Bonds

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

3-bromo-1-tert-butyl-5-fluoro-4-methylpyrazole (PubChem CID 153449713) has the molecular formula C8H12BrFN2 and a molecular weight of 235.10 g/mol. Its IUPAC name is 3-bromo-1-tert-butyl-5-fluoro-4-methylpyrazole.

Molecular Properties

Compound Name3-bromo-1-tert-butyl-5-fluoro-4-methylpyrazole
PubChem CID153449713
Molecular FormulaC8H12BrFN2
Molecular Weight235.10 g/mol
Exact Mass234.02
IUPAC Name3-bromo-1-tert-butyl-5-fluoro-4-methylpyrazole
SMILESCc1c(Br)nn(C(C)(C)C)c1F
InChIInChI=1S/C8H12BrFN2/c1-5-6(9)11-12(7(5)10)8(2,3)4/h1-4H3
InChIKeyFZZWTZBHCCBKPV-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dibromo-1-tert-butyl-5-iodopyrazole
CID 153165915
3,4-dibromo-1-tert-butyl-5-chloropyrazole
CID 153449605
5-bromo-1-tert-butyl-4-chloro-3-fluoropyrazole
CID 147365777
1-tert-butyl-4,5-difluoro-3-methoxypyrazole
CID 146378578
5-bromo-1-tert-butyl-3-(difluoromethyl)-4-fluoropyrazole
CID 147011535
4,5-dibromo-2-tert-butyltriazole
CID 138552608
4-bromo-1-tert-butyl-5-(difluoromethyl)-3-fluoropyrazole
CID 153449561
1-tert-butyl-3-chloro-4-fluoro-5-methylpyrazole
CID 146379013
1-tert-butyl-5-fluoro-4-methoxy-3-(trifluoromethyl)pyrazole
CID 146379021
1-tert-butyl-4-methyl-3,5-bis(trifluoromethyl)pyrazole
CID 146379193
1-tert-butyl-3-chloro-5-fluoro-4-nitropyrazole
CID 153449623
1-tert-butyl-5-chloro-3-fluoro-1,2,4-triazole
CID 146378212

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-tert-butyl-5-fluoro-4-methylpyrazole?
The IUPAC name of 3-bromo-1-tert-butyl-5-fluoro-4-methylpyrazole (CID 153449713) is 3-bromo-1-tert-butyl-5-fluoro-4-methylpyrazole.
What is the SMILES notation for 3-bromo-1-tert-butyl-5-fluoro-4-methylpyrazole?
The canonical SMILES for 3-bromo-1-tert-butyl-5-fluoro-4-methylpyrazole is Cc1c(Br)nn(C(C)(C)C)c1F.
What is the InChIKey of 3-bromo-1-tert-butyl-5-fluoro-4-methylpyrazole?
The InChIKey is FZZWTZBHCCBKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrFN2/c1-5-6(9)11-12(7(5)10)8(2,3)4/h1-4H3.
What are the key properties of 3-bromo-1-tert-butyl-5-fluoro-4-methylpyrazole?
3-bromo-1-tert-butyl-5-fluoro-4-methylpyrazole has a molecular weight of 235.10 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-tert-butyl-5-fluoro-4-methylpyrazole is sourced from PubChem (CID 153449713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).