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

C11H7BrF3IN2O — CID 168987126

IUPAC1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(trifluoromethyl)pyrazole
SMILESCOc1cc(-n2cc(C(F)(F)F)cn2)c(I)cc1Br
InChIInChI=1S/C11H7BrF3IN2O/c1-19-10-3-9(8(16)2-7(10)12)18-5-6(4-17-18)11(13,14)15/h2-5H,1H3
InChIKeySBUQPZMHWGVQSY-UHFFFAOYSA-N
MW446.99 g/mol
LogP4.27
Rot. Bonds2

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

1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(trifluoromethyl)pyrazole (PubChem CID 168987126) has the molecular formula C11H7BrF3IN2O and a molecular weight of 446.99 g/mol. Its IUPAC name is 1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(trifluoromethyl)pyrazole
PubChem CID168987126
Molecular FormulaC11H7BrF3IN2O
Molecular Weight446.99 g/mol
Exact Mass445.87
IUPAC Name1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(trifluoromethyl)pyrazole
SMILESCOc1cc(-n2cc(C(F)(F)F)cn2)c(I)cc1Br
InChIInChI=1S/C11H7BrF3IN2O/c1-19-10-3-9(8(16)2-7(10)12)18-5-6(4-17-18)11(13,14)15/h2-5H,1H3
InChIKeySBUQPZMHWGVQSY-UHFFFAOYSA-N
XLogP4.27
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.99
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(trifluoromethyl)pyrazole (CID 168987126) is 1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(trifluoromethyl)pyrazole is COc1cc(-n2cc(C(F)(F)F)cn2)c(I)cc1Br.
What is the InChIKey of 1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(trifluoromethyl)pyrazole?
The InChIKey is SBUQPZMHWGVQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3IN2O/c1-19-10-3-9(8(16)2-7(10)12)18-5-6(4-17-18)11(13,14)15/h2-5H,1H3.
What are the key properties of 1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(trifluoromethyl)pyrazole?
1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(trifluoromethyl)pyrazole has a molecular weight of 446.99 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 168987126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).