4-(bromomethyl)-5-(4-iodophenoxy)-1,3-dimethylpyrazole

C12H12BrIN2O — CID 107087513

IUPAC4-(bromomethyl)-5-(4-iodophenoxy)-1,3-dimethylpyrazole
SMILESCc1nn(C)c(Oc2ccc(I)cc2)c1CBr
InChIInChI=1S/C12H12BrIN2O/c1-8-11(7-13)12(16(2)15-8)17-10-5-3-9(14)4-6-10/h3-6H,7H2,1-2H3
InChIKeyWYAVFFZDJYGKJC-UHFFFAOYSA-N
MW407.05 g/mol
LogP4.02
Rot. Bonds3

About 4-(bromomethyl)-5-(4-iodophenoxy)-1,3-dimethylpyrazole

4-(bromomethyl)-5-(4-iodophenoxy)-1,3-dimethylpyrazole (PubChem CID 107087513) has the molecular formula C12H12BrIN2O and a molecular weight of 407.05 g/mol. Its IUPAC name is 4-(bromomethyl)-5-(4-iodophenoxy)-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-5-(4-iodophenoxy)-1,3-dimethylpyrazole
PubChem CID107087513
Molecular FormulaC12H12BrIN2O
Molecular Weight407.05 g/mol
Exact Mass405.92
IUPAC Name4-(bromomethyl)-5-(4-iodophenoxy)-1,3-dimethylpyrazole
SMILESCc1nn(C)c(Oc2ccc(I)cc2)c1CBr
InChIInChI=1S/C12H12BrIN2O/c1-8-11(7-13)12(16(2)15-8)17-10-5-3-9(14)4-6-10/h3-6H,7H2,1-2H3
InChIKeyWYAVFFZDJYGKJC-UHFFFAOYSA-N
XLogP4.02
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.05
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-(4-iodophenoxy)-1,3-dimethylpyrazole?
The IUPAC name of 4-(bromomethyl)-5-(4-iodophenoxy)-1,3-dimethylpyrazole (CID 107087513) is 4-(bromomethyl)-5-(4-iodophenoxy)-1,3-dimethylpyrazole.
What is the SMILES notation for 4-(bromomethyl)-5-(4-iodophenoxy)-1,3-dimethylpyrazole?
The canonical SMILES for 4-(bromomethyl)-5-(4-iodophenoxy)-1,3-dimethylpyrazole is Cc1nn(C)c(Oc2ccc(I)cc2)c1CBr.
What is the InChIKey of 4-(bromomethyl)-5-(4-iodophenoxy)-1,3-dimethylpyrazole?
The InChIKey is WYAVFFZDJYGKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrIN2O/c1-8-11(7-13)12(16(2)15-8)17-10-5-3-9(14)4-6-10/h3-6H,7H2,1-2H3.
What are the key properties of 4-(bromomethyl)-5-(4-iodophenoxy)-1,3-dimethylpyrazole?
4-(bromomethyl)-5-(4-iodophenoxy)-1,3-dimethylpyrazole has a molecular weight of 407.05 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-(4-iodophenoxy)-1,3-dimethylpyrazole is sourced from PubChem (CID 107087513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).