4-[bromo-(4-iodophenyl)methyl]-1-phenylpyrazole

C16H12BrIN2 — CID 63441044

IUPAC4-[bromo-(4-iodophenyl)methyl]-1-phenylpyrazole
SMILESBrC(c1ccc(I)cc1)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C16H12BrIN2/c17-16(12-6-8-14(18)9-7-12)13-10-19-20(11-13)15-4-2-1-3-5-15/h1-11,16H
InChIKeyKEZJERRHABENDY-UHFFFAOYSA-N
MW439.09 g/mol
LogP4.96
Rot. Bonds3

About 4-[bromo-(4-iodophenyl)methyl]-1-phenylpyrazole

4-[bromo-(4-iodophenyl)methyl]-1-phenylpyrazole (PubChem CID 63441044) has the molecular formula C16H12BrIN2 and a molecular weight of 439.09 g/mol. Its IUPAC name is 4-[bromo-(4-iodophenyl)methyl]-1-phenylpyrazole.

Molecular Properties

Compound Name4-[bromo-(4-iodophenyl)methyl]-1-phenylpyrazole
PubChem CID63441044
Molecular FormulaC16H12BrIN2
Molecular Weight439.09 g/mol
Exact Mass437.92
IUPAC Name4-[bromo-(4-iodophenyl)methyl]-1-phenylpyrazole
SMILESBrC(c1ccc(I)cc1)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C16H12BrIN2/c17-16(12-6-8-14(18)9-7-12)13-10-19-20(11-13)15-4-2-1-3-5-15/h1-11,16H
InChIKeyKEZJERRHABENDY-UHFFFAOYSA-N
XLogP4.96
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.09
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[bromo-(4-bromophenyl)methyl]-1-phenylpyrazole
CID 63441319
4-[bromo-(2-fluorophenyl)methyl]-1-phenylpyrazole
CID 61096147
4-[bromo-(2-methylsulfanylphenyl)methyl]-1-phenylpyrazole
CID 79211846
(1-phenylpyrazol-4-yl)methanediol
CID 70397428
4-[bromo-(5-methylthiophen-2-yl)methyl]-1-phenylpyrazole
CID 61097557
4-[bromo(cyclopropyl)methyl]-1-phenylpyrazole
CID 61095952
4-[bromo-(5-bromo-2-fluorophenyl)methyl]-1-phenylpyrazole
CID 63441722
4-[bromo-(2-bromo-5-methylphenyl)methyl]-1-phenylpyrazole
CID 81112348
4-[bromo-(5-chloro-2-methylphenyl)methyl]-1-phenylpyrazole
CID 82875056
(2-iodophenyl)-(1-phenylpyrazol-4-yl)methanol
CID 61088962
4-[bromo-(2,2,3,3-tetramethylcyclopropyl)methyl]-1-phenylpyrazole
CID 66477141
4-[bromo(cyclobutyl)methyl]-1-phenylpyrazole
CID 61096953

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(4-iodophenyl)methyl]-1-phenylpyrazole?
The IUPAC name of 4-[bromo-(4-iodophenyl)methyl]-1-phenylpyrazole (CID 63441044) is 4-[bromo-(4-iodophenyl)methyl]-1-phenylpyrazole.
What is the SMILES notation for 4-[bromo-(4-iodophenyl)methyl]-1-phenylpyrazole?
The canonical SMILES for 4-[bromo-(4-iodophenyl)methyl]-1-phenylpyrazole is BrC(c1ccc(I)cc1)c1cnn(-c2ccccc2)c1.
What is the InChIKey of 4-[bromo-(4-iodophenyl)methyl]-1-phenylpyrazole?
The InChIKey is KEZJERRHABENDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrIN2/c17-16(12-6-8-14(18)9-7-12)13-10-19-20(11-13)15-4-2-1-3-5-15/h1-11,16H.
What are the key properties of 4-[bromo-(4-iodophenyl)methyl]-1-phenylpyrazole?
4-[bromo-(4-iodophenyl)methyl]-1-phenylpyrazole has a molecular weight of 439.09 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(4-iodophenyl)methyl]-1-phenylpyrazole is sourced from PubChem (CID 63441044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).