1-(2-bromo-5-iodophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone

C14H14BrIN2O — CID 114026833

IUPAC1-(2-bromo-5-iodophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
SMILESCC(C)n1ccc(CC(=O)c2cc(I)ccc2Br)n1
InChIInChI=1S/C14H14BrIN2O/c1-9(2)18-6-5-11(17-18)8-14(19)12-7-10(16)3-4-13(12)15/h3-7,9H,8H2,1-2H3
InChIKeyGHVUZSDRZZXYEX-UHFFFAOYSA-N
MW433.09 g/mol
LogP4.26
Rot. Bonds4

About 1-(2-bromo-5-iodophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone

1-(2-bromo-5-iodophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone (PubChem CID 114026833) has the molecular formula C14H14BrIN2O and a molecular weight of 433.09 g/mol. Its IUPAC name is 1-(2-bromo-5-iodophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(2-bromo-5-iodophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
PubChem CID114026833
Molecular FormulaC14H14BrIN2O
Molecular Weight433.09 g/mol
Exact Mass431.93
IUPAC Name1-(2-bromo-5-iodophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
SMILESCC(C)n1ccc(CC(=O)c2cc(I)ccc2Br)n1
InChIInChI=1S/C14H14BrIN2O/c1-9(2)18-6-5-11(17-18)8-14(19)12-7-10(16)3-4-13(12)15/h3-7,9H,8H2,1-2H3
InChIKeyGHVUZSDRZZXYEX-UHFFFAOYSA-N
XLogP4.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.09
LogP ≤ 54.26
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

1-(2,5-dibromophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976211
1-(5-bromo-2-chlorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 114975652
1-(4-bromo-2-fluorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 114905960
1-(3,5-difluorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 64771713
1-(4-methyl-3-pyridinyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 114877690
1-(2-bromo-4-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 107996424
1-(3-iodophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976178
1-amino-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one
CID 116548395
1-(4-methylsulfanylphenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 114975739
1-(4-bromo-3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976208
1-(2-bromo-5-iodophenyl)-2-(2-fluorophenyl)ethanone
CID 114026768
2-(1-propan-2-ylpyrazol-3-yl)-1-pyrazin-2-ylethanone
CID 64770824

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-iodophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
The IUPAC name of 1-(2-bromo-5-iodophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone (CID 114026833) is 1-(2-bromo-5-iodophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(2-bromo-5-iodophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-(2-bromo-5-iodophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone is CC(C)n1ccc(CC(=O)c2cc(I)ccc2Br)n1.
What is the InChIKey of 1-(2-bromo-5-iodophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
The InChIKey is GHVUZSDRZZXYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrIN2O/c1-9(2)18-6-5-11(17-18)8-14(19)12-7-10(16)3-4-13(12)15/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-(2-bromo-5-iodophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
1-(2-bromo-5-iodophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone has a molecular weight of 433.09 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-iodophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone is sourced from PubChem (CID 114026833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).