4-bromo-3-iodo-1-[2-(4-methoxyphenyl)ethyl]pyrazole

C12H12BrIN2O — CID 79784611

IUPAC4-bromo-3-iodo-1-[2-(4-methoxyphenyl)ethyl]pyrazole
SMILESCOc1ccc(CCn2cc(Br)c(I)n2)cc1
InChIInChI=1S/C12H12BrIN2O/c1-17-10-4-2-9(3-5-10)6-7-16-8-11(13)12(14)15-16/h2-5,8H,6-7H2,1H3
InChIKeyULTAYLHJZCBTGQ-UHFFFAOYSA-N
MW407.05 g/mol
LogP3.50
Rot. Bonds4

About 4-bromo-3-iodo-1-[2-(4-methoxyphenyl)ethyl]pyrazole

4-bromo-3-iodo-1-[2-(4-methoxyphenyl)ethyl]pyrazole (PubChem CID 79784611) has the molecular formula C12H12BrIN2O and a molecular weight of 407.05 g/mol. Its IUPAC name is 4-bromo-3-iodo-1-[2-(4-methoxyphenyl)ethyl]pyrazole.

Molecular Properties

Compound Name4-bromo-3-iodo-1-[2-(4-methoxyphenyl)ethyl]pyrazole
PubChem CID79784611
Molecular FormulaC12H12BrIN2O
Molecular Weight407.05 g/mol
Exact Mass405.92
IUPAC Name4-bromo-3-iodo-1-[2-(4-methoxyphenyl)ethyl]pyrazole
SMILESCOc1ccc(CCn2cc(Br)c(I)n2)cc1
InChIInChI=1S/C12H12BrIN2O/c1-17-10-4-2-9(3-5-10)6-7-16-8-11(13)12(14)15-16/h2-5,8H,6-7H2,1H3
InChIKeyULTAYLHJZCBTGQ-UHFFFAOYSA-N
XLogP3.50
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.05
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-iodo-1-[2-(4-methoxyphenyl)ethyl]pyrazole?
The IUPAC name of 4-bromo-3-iodo-1-[2-(4-methoxyphenyl)ethyl]pyrazole (CID 79784611) is 4-bromo-3-iodo-1-[2-(4-methoxyphenyl)ethyl]pyrazole.
What is the SMILES notation for 4-bromo-3-iodo-1-[2-(4-methoxyphenyl)ethyl]pyrazole?
The canonical SMILES for 4-bromo-3-iodo-1-[2-(4-methoxyphenyl)ethyl]pyrazole is COc1ccc(CCn2cc(Br)c(I)n2)cc1.
What is the InChIKey of 4-bromo-3-iodo-1-[2-(4-methoxyphenyl)ethyl]pyrazole?
The InChIKey is ULTAYLHJZCBTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrIN2O/c1-17-10-4-2-9(3-5-10)6-7-16-8-11(13)12(14)15-16/h2-5,8H,6-7H2,1H3.
What are the key properties of 4-bromo-3-iodo-1-[2-(4-methoxyphenyl)ethyl]pyrazole?
4-bromo-3-iodo-1-[2-(4-methoxyphenyl)ethyl]pyrazole has a molecular weight of 407.05 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-iodo-1-[2-(4-methoxyphenyl)ethyl]pyrazole is sourced from PubChem (CID 79784611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).