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

C9H13BrF2N2O — CID 153449588

IUPAC4-bromo-1-tert-butyl-5-(difluoromethyl)-3-methoxypyrazole
SMILESCOc1nn(C(C)(C)C)c(C(F)F)c1Br
InChIInChI=1S/C9H13BrF2N2O/c1-9(2,3)14-6(7(11)12)5(10)8(13-14)15-4/h7H,1-4H3
InChIKeyHOTQROQOTXRLIF-UHFFFAOYSA-N
MW283.12 g/mol
LogP3.35
Rot. Bonds2

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

4-bromo-1-tert-butyl-5-(difluoromethyl)-3-methoxypyrazole (PubChem CID 153449588) has the molecular formula C9H13BrF2N2O and a molecular weight of 283.12 g/mol. Its IUPAC name is 4-bromo-1-tert-butyl-5-(difluoromethyl)-3-methoxypyrazole.

Molecular Properties

Compound Name4-bromo-1-tert-butyl-5-(difluoromethyl)-3-methoxypyrazole
PubChem CID153449588
Molecular FormulaC9H13BrF2N2O
Molecular Weight283.12 g/mol
Exact Mass282.02
IUPAC Name4-bromo-1-tert-butyl-5-(difluoromethyl)-3-methoxypyrazole
SMILESCOc1nn(C(C)(C)C)c(C(F)F)c1Br
InChIInChI=1S/C9H13BrF2N2O/c1-9(2,3)14-6(7(11)12)5(10)8(13-14)15-4/h7H,1-4H3
InChIKeyHOTQROQOTXRLIF-UHFFFAOYSA-N
XLogP3.35
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-tert-butyl-5-(difluoromethyl)-3-fluoropyrazole
CID 153449561
4-bromo-1-tert-butyl-3,5-dimethoxypyrazole
CID 147500583
5-bromo-1-tert-butyl-4-chloro-3-methoxypyrazole
CID 153449714
N-(5-bromo-1-tert-butyl-3-methoxypyrazol-4-yl)acetamide
CID 147100031
1-tert-butyl-4,5-difluoro-3-methoxypyrazole
CID 146378578
1-tert-butyl-5-(difluoromethyl)-4-iodo-3-methylpyrazole
CID 153449572
1-tert-butyl-3,5-dimethoxy-4-(trifluoromethyl)pyrazole
CID 146379044
4-bromo-1-tert-butyl-3-(difluoromethyl)-5-iodopyrazole
CID 153449494
1-tert-butyl-5-(difluoromethyl)-4-fluoro-3-(trifluoromethyl)pyrazole
CID 153449688
1-tert-butyl-3,4-dimethoxy-5-methylpyrazole
CID 146378620
1-tert-butyl-5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)pyrazole
CID 153449625
5-bromo-1-tert-butyl-3-(difluoromethyl)-4-fluoropyrazole
CID 147011535

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-tert-butyl-5-(difluoromethyl)-3-methoxypyrazole?
The IUPAC name of 4-bromo-1-tert-butyl-5-(difluoromethyl)-3-methoxypyrazole (CID 153449588) is 4-bromo-1-tert-butyl-5-(difluoromethyl)-3-methoxypyrazole.
What is the SMILES notation for 4-bromo-1-tert-butyl-5-(difluoromethyl)-3-methoxypyrazole?
The canonical SMILES for 4-bromo-1-tert-butyl-5-(difluoromethyl)-3-methoxypyrazole is COc1nn(C(C)(C)C)c(C(F)F)c1Br.
What is the InChIKey of 4-bromo-1-tert-butyl-5-(difluoromethyl)-3-methoxypyrazole?
The InChIKey is HOTQROQOTXRLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrF2N2O/c1-9(2,3)14-6(7(11)12)5(10)8(13-14)15-4/h7H,1-4H3.
What are the key properties of 4-bromo-1-tert-butyl-5-(difluoromethyl)-3-methoxypyrazole?
4-bromo-1-tert-butyl-5-(difluoromethyl)-3-methoxypyrazole has a molecular weight of 283.12 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-tert-butyl-5-(difluoromethyl)-3-methoxypyrazole is sourced from PubChem (CID 153449588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).