3,4-dibromo-1-tert-butyl-5-iodopyrazole

C7H9Br2IN2 — CID 153165915

IUPAC3,4-dibromo-1-tert-butyl-5-iodopyrazole
SMILESCC(C)(C)n1nc(Br)c(Br)c1I
InChIInChI=1S/C7H9Br2IN2/c1-7(2,3)12-6(10)4(8)5(9)11-12/h1-3H3
InChIKeyWDGJRMYPRNOONW-UHFFFAOYSA-N
MW407.88 g/mol
LogP3.77
Rot. Bonds

About 3,4-dibromo-1-tert-butyl-5-iodopyrazole

3,4-dibromo-1-tert-butyl-5-iodopyrazole (PubChem CID 153165915) has the molecular formula C7H9Br2IN2 and a molecular weight of 407.88 g/mol. Its IUPAC name is 3,4-dibromo-1-tert-butyl-5-iodopyrazole.

Molecular Properties

Compound Name3,4-dibromo-1-tert-butyl-5-iodopyrazole
PubChem CID153165915
Molecular FormulaC7H9Br2IN2
Molecular Weight407.88 g/mol
Exact Mass405.82
IUPAC Name3,4-dibromo-1-tert-butyl-5-iodopyrazole
SMILESCC(C)(C)n1nc(Br)c(Br)c1I
InChIInChI=1S/C7H9Br2IN2/c1-7(2,3)12-6(10)4(8)5(9)11-12/h1-3H3
InChIKeyWDGJRMYPRNOONW-UHFFFAOYSA-N
XLogP3.77
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-tert-butyl-3-(difluoromethyl)-5-iodopyrazole
CID 153449494
3,4-dibromo-1-tert-butyl-5-chloropyrazole
CID 153449605
3-bromo-1-tert-butyl-5-fluoro-4-methylpyrazole
CID 153449713
4,5-dibromo-2-tert-butyltriazole
CID 138552608
1-tert-butyl-4-(difluoromethyl)-3-fluoro-5-iodopyrazole
CID 153449724
3-bromo-4-tert-butyl-5-iodo-1-methylpyrazole
CID 147875987
1-tert-butyl-3,5-diiodo-1,2,4-triazole
CID 146379254
4-bromo-1-tert-butyl-3,5-dimethoxypyrazole
CID 147500583
1-tert-butyl-5-fluoro-3-iodo-1,2,4-triazole
CID 146379217
1-tert-butyl-5-chloro-3,4-diiodopyrazole
CID 146377289
4-bromo-1-tert-butyl-5-(difluoromethyl)-3-fluoropyrazole
CID 153449561
5-bromo-1-tert-butyl-4-chloro-3-methoxypyrazole
CID 153449714

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-1-tert-butyl-5-iodopyrazole?
The IUPAC name of 3,4-dibromo-1-tert-butyl-5-iodopyrazole (CID 153165915) is 3,4-dibromo-1-tert-butyl-5-iodopyrazole.
What is the SMILES notation for 3,4-dibromo-1-tert-butyl-5-iodopyrazole?
The canonical SMILES for 3,4-dibromo-1-tert-butyl-5-iodopyrazole is CC(C)(C)n1nc(Br)c(Br)c1I.
What is the InChIKey of 3,4-dibromo-1-tert-butyl-5-iodopyrazole?
The InChIKey is WDGJRMYPRNOONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Br2IN2/c1-7(2,3)12-6(10)4(8)5(9)11-12/h1-3H3.
What are the key properties of 3,4-dibromo-1-tert-butyl-5-iodopyrazole?
3,4-dibromo-1-tert-butyl-5-iodopyrazole has a molecular weight of 407.88 g/mol, XLogP of 3.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-1-tert-butyl-5-iodopyrazole is sourced from PubChem (CID 153165915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).