4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodopyridine;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole

C19H19BBrFIN3O2 — CID 165000051

IUPAC4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodopyridine;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole
SMILESCC1OB(O)c2ccc(F)cc21.CCn1ncc(Cc2ccncc2I)c1Br
InChIInChI=1S/C11H11BrIN3.C8H8BFO2/c1-2-16-11(12)9(6-15-16)5-8-3-4-14-7-10(8)13;1-5-7-4-6(10)2-3-8(7)9(11)12-5/h3-4,6-7H,2,5H2,1H3;2-5,11H,1H3
InChIKeyICWBAXTUISEQQG-UHFFFAOYSA-N
MW558.00 g/mol
LogP3.86
Rot. Bonds3

About 4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodopyridine;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole

4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodopyridine;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole (PubChem CID 165000051) has the molecular formula C19H19BBrFIN3O2 and a molecular weight of 558.00 g/mol. Its IUPAC name is 4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodopyridine;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodopyridine;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole
PubChem CID165000051
Molecular FormulaC19H19BBrFIN3O2
Molecular Weight558.00 g/mol
Exact Mass556.98
IUPAC Name4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodopyridine;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole
SMILESCC1OB(O)c2ccc(F)cc21.CCn1ncc(Cc2ccncc2I)c1Br
InChIInChI=1S/C11H11BrIN3.C8H8BFO2/c1-2-16-11(12)9(6-15-16)5-8-3-4-14-7-10(8)13;1-5-7-4-6(10)2-3-8(7)9(11)12-5/h3-4,6-7H,2,5H2,1H3;2-5,11H,1H3
InChIKeyICWBAXTUISEQQG-UHFFFAOYSA-N
XLogP3.86
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.00
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodopyridine;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole?
The IUPAC name of 4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodopyridine;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole (CID 165000051) is 4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodopyridine;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole.
What is the SMILES notation for 4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodopyridine;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole?
The canonical SMILES for 4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodopyridine;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole is CC1OB(O)c2ccc(F)cc21.CCn1ncc(Cc2ccncc2I)c1Br.
What is the InChIKey of 4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodopyridine;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole?
The InChIKey is ICWBAXTUISEQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrIN3.C8H8BFO2/c1-2-16-11(12)9(6-15-16)5-8-3-4-14-7-10(8)13;1-5-7-4-6(10)2-3-8(7)9(11)12-5/h3-4,6-7H,2,5H2,1H3;2-5,11H,1H3.
What are the key properties of 4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodopyridine;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole?
4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodopyridine;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole has a molecular weight of 558.00 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodopyridine;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole is sourced from PubChem (CID 165000051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).