1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(trifluoromethoxy)pyrazole

C11H7BrF3IN2O2 — CID 168987419

IUPAC1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(trifluoromethoxy)pyrazole
SMILESCOc1cc(-n2cc(OC(F)(F)F)cn2)c(I)cc1Br
InChIInChI=1S/C11H7BrF3IN2O2/c1-19-10-3-9(8(16)2-7(10)12)18-5-6(4-17-18)20-11(13,14)15/h2-5H,1H3
InChIKeyYXLVKZCTLFITGO-UHFFFAOYSA-N
MW462.99 g/mol
LogP4.15
Rot. Bonds3

About 1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(trifluoromethoxy)pyrazole

1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(trifluoromethoxy)pyrazole (PubChem CID 168987419) has the molecular formula C11H7BrF3IN2O2 and a molecular weight of 462.99 g/mol. Its IUPAC name is 1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(trifluoromethoxy)pyrazole.

Molecular Properties

Compound Name1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(trifluoromethoxy)pyrazole
PubChem CID168987419
Molecular FormulaC11H7BrF3IN2O2
Molecular Weight462.99 g/mol
Exact Mass461.87
IUPAC Name1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(trifluoromethoxy)pyrazole
SMILESCOc1cc(-n2cc(OC(F)(F)F)cn2)c(I)cc1Br
InChIInChI=1S/C11H7BrF3IN2O2/c1-19-10-3-9(8(16)2-7(10)12)18-5-6(4-17-18)20-11(13,14)15/h2-5H,1H3
InChIKeyYXLVKZCTLFITGO-UHFFFAOYSA-N
XLogP4.15
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.99
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(trifluoromethoxy)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(trifluoromethoxy)pyrazole?
The IUPAC name of 1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(trifluoromethoxy)pyrazole (CID 168987419) is 1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(trifluoromethoxy)pyrazole.
What is the SMILES notation for 1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(trifluoromethoxy)pyrazole?
The canonical SMILES for 1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(trifluoromethoxy)pyrazole is COc1cc(-n2cc(OC(F)(F)F)cn2)c(I)cc1Br.
What is the InChIKey of 1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(trifluoromethoxy)pyrazole?
The InChIKey is YXLVKZCTLFITGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3IN2O2/c1-19-10-3-9(8(16)2-7(10)12)18-5-6(4-17-18)20-11(13,14)15/h2-5H,1H3.
What are the key properties of 1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(trifluoromethoxy)pyrazole?
1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(trifluoromethoxy)pyrazole has a molecular weight of 462.99 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(trifluoromethoxy)pyrazole is sourced from PubChem (CID 168987419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).