4-bromo-1-tert-butyl-5-(difluoromethyl)-3-fluoropyrazole

C8H10BrF3N2 — CID 153449561

IUPAC4-bromo-1-tert-butyl-5-(difluoromethyl)-3-fluoropyrazole
SMILESCC(C)(C)n1nc(F)c(Br)c1C(F)F
InChIInChI=1S/C8H10BrF3N2/c1-8(2,3)14-5(6(10)11)4(9)7(12)13-14/h6H,1-3H3
InChIKeyZZCISLOCWHADKG-UHFFFAOYSA-N
MW271.08 g/mol
LogP3.48
Rot. Bonds1

About 4-bromo-1-tert-butyl-5-(difluoromethyl)-3-fluoropyrazole

4-bromo-1-tert-butyl-5-(difluoromethyl)-3-fluoropyrazole (PubChem CID 153449561) has the molecular formula C8H10BrF3N2 and a molecular weight of 271.08 g/mol. Its IUPAC name is 4-bromo-1-tert-butyl-5-(difluoromethyl)-3-fluoropyrazole.

Molecular Properties

Compound Name4-bromo-1-tert-butyl-5-(difluoromethyl)-3-fluoropyrazole
PubChem CID153449561
Molecular FormulaC8H10BrF3N2
Molecular Weight271.08 g/mol
Exact Mass270.00
IUPAC Name4-bromo-1-tert-butyl-5-(difluoromethyl)-3-fluoropyrazole
SMILESCC(C)(C)n1nc(F)c(Br)c1C(F)F
InChIInChI=1S/C8H10BrF3N2/c1-8(2,3)14-5(6(10)11)4(9)7(12)13-14/h6H,1-3H3
InChIKeyZZCISLOCWHADKG-UHFFFAOYSA-N
XLogP3.48
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.08
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-1-tert-butyl-5-(difluoromethyl)-3-methoxypyrazole
CID 153449588
1-tert-butyl-5-(difluoromethyl)-4-fluoro-3-(trifluoromethyl)pyrazole
CID 153449688
5-bromo-1-tert-butyl-3-(difluoromethyl)-4-fluoropyrazole
CID 147011535
1-tert-butyl-5-(difluoromethyl)-4-iodo-3-methylpyrazole
CID 153449572
1-tert-butyl-4-(difluoromethyl)-3-fluoro-5-iodopyrazole
CID 153449724
4-bromo-1-tert-butyl-3-(difluoromethyl)-5-iodopyrazole
CID 153449494
5-bromo-1-tert-butyl-4-chloro-3-fluoropyrazole
CID 147365777
1-tert-butyl-5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)pyrazole
CID 153449625
3-bromo-1-tert-butyl-5-(difluoromethyl)pyrazole
CID 153449613
N-(1-tert-butyl-5-chloro-3-fluoropyrazol-4-yl)acetamide
CID 146377919
3-bromo-1-tert-butyl-5-fluoro-4-methylpyrazole
CID 153449713
1-tert-butyl-3-fluoro-4,5-dimethoxypyrazole
CID 146377153

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-tert-butyl-5-(difluoromethyl)-3-fluoropyrazole?
The IUPAC name of 4-bromo-1-tert-butyl-5-(difluoromethyl)-3-fluoropyrazole (CID 153449561) is 4-bromo-1-tert-butyl-5-(difluoromethyl)-3-fluoropyrazole.
What is the SMILES notation for 4-bromo-1-tert-butyl-5-(difluoromethyl)-3-fluoropyrazole?
The canonical SMILES for 4-bromo-1-tert-butyl-5-(difluoromethyl)-3-fluoropyrazole is CC(C)(C)n1nc(F)c(Br)c1C(F)F.
What is the InChIKey of 4-bromo-1-tert-butyl-5-(difluoromethyl)-3-fluoropyrazole?
The InChIKey is ZZCISLOCWHADKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrF3N2/c1-8(2,3)14-5(6(10)11)4(9)7(12)13-14/h6H,1-3H3.
What are the key properties of 4-bromo-1-tert-butyl-5-(difluoromethyl)-3-fluoropyrazole?
4-bromo-1-tert-butyl-5-(difluoromethyl)-3-fluoropyrazole has a molecular weight of 271.08 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-tert-butyl-5-(difluoromethyl)-3-fluoropyrazole is sourced from PubChem (CID 153449561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).