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

C8H12BrIN2 — CID 147875987

IUPAC3-bromo-4-tert-butyl-5-iodo-1-methylpyrazole
SMILESCn1nc(Br)c(C(C)(C)C)c1I
InChIInChI=1S/C8H12BrIN2/c1-8(2,3)5-6(9)11-12(4)7(5)10/h1-4H3
InChIKeyHZNRLFZCZQMQCG-UHFFFAOYSA-N
MW343.01 g/mol
LogP3.08
Rot. Bonds

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

3-bromo-4-tert-butyl-5-iodo-1-methylpyrazole (PubChem CID 147875987) has the molecular formula C8H12BrIN2 and a molecular weight of 343.01 g/mol. Its IUPAC name is 3-bromo-4-tert-butyl-5-iodo-1-methylpyrazole.

Molecular Properties

Compound Name3-bromo-4-tert-butyl-5-iodo-1-methylpyrazole
PubChem CID147875987
Molecular FormulaC8H12BrIN2
Molecular Weight343.01 g/mol
Exact Mass341.92
IUPAC Name3-bromo-4-tert-butyl-5-iodo-1-methylpyrazole
SMILESCn1nc(Br)c(C(C)(C)C)c1I
InChIInChI=1S/C8H12BrIN2/c1-8(2,3)5-6(9)11-12(4)7(5)10/h1-4H3
InChIKeyHZNRLFZCZQMQCG-UHFFFAOYSA-N
XLogP3.08
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.01
LogP ≤ 53.08
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

3,5-diiodo-1-methyl-4-(trifluoromethyl)pyrazole
CID 162609702
3-tert-butyl-5-iodo-1,4-dimethylpyrazole
CID 146379445
5-bromo-4-tert-butyl-3-chloro-1-methylpyrazole
CID 153449602
3,4-dibromo-1-tert-butyl-5-iodopyrazole
CID 153165915
3-bromo-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 82372831
5-bromo-3-tert-butyl-1-methylpyrazole
CID 77231419
4,5-ditert-butyl-3-fluoro-1-methylpyrazole
CID 176827799
3,4-dibromo-1-methyl-5-(trifluoromethyl)pyrazole
CID 162614805
5-bromo-3-tert-butyl-4-chloro-1-methylpyrazole
CID 146943793
4,5-dibromo-2-tert-butyltriazole
CID 138552608
5-bromo-3-iodo-1-methylpyrazole
CID 155821264
3-bromo-5-chloro-1-methylpyrazol-4-amine
CID 84677979

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-tert-butyl-5-iodo-1-methylpyrazole?
The IUPAC name of 3-bromo-4-tert-butyl-5-iodo-1-methylpyrazole (CID 147875987) is 3-bromo-4-tert-butyl-5-iodo-1-methylpyrazole.
What is the SMILES notation for 3-bromo-4-tert-butyl-5-iodo-1-methylpyrazole?
The canonical SMILES for 3-bromo-4-tert-butyl-5-iodo-1-methylpyrazole is Cn1nc(Br)c(C(C)(C)C)c1I.
What is the InChIKey of 3-bromo-4-tert-butyl-5-iodo-1-methylpyrazole?
The InChIKey is HZNRLFZCZQMQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrIN2/c1-8(2,3)5-6(9)11-12(4)7(5)10/h1-4H3.
What are the key properties of 3-bromo-4-tert-butyl-5-iodo-1-methylpyrazole?
3-bromo-4-tert-butyl-5-iodo-1-methylpyrazole has a molecular weight of 343.01 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-tert-butyl-5-iodo-1-methylpyrazole is sourced from PubChem (CID 147875987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).