3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole

C18H20BFIN3O3 — CID 165047676

IUPAC3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole
SMILESCCc1cc(Cc2cn(C)nc2I)on1.C[C@H]1OB(O)c2ccc(F)cc21
InChIInChI=1S/C10H12IN3O.C8H8BFO2/c1-3-8-5-9(15-13-8)4-7-6-14(2)12-10(7)11;1-5-7-4-6(10)2-3-8(7)9(11)12-5/h5-6H,3-4H2,1-2H3;2-5,11H,1H3/t;5-/m.1/s1
InChIKeyPDWHGNLLEXXFJA-QDXATWJZSA-N
MW483.09 g/mol
LogP2.77
Rot. Bonds3

About 3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole

3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole (PubChem CID 165047676) has the molecular formula C18H20BFIN3O3 and a molecular weight of 483.09 g/mol. Its IUPAC name is 3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole
PubChem CID165047676
Molecular FormulaC18H20BFIN3O3
Molecular Weight483.09 g/mol
Exact Mass483.06
IUPAC Name3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole
SMILESCCc1cc(Cc2cn(C)nc2I)on1.C[C@H]1OB(O)c2ccc(F)cc21
InChIInChI=1S/C10H12IN3O.C8H8BFO2/c1-3-8-5-9(15-13-8)4-7-6-14(2)12-10(7)11;1-5-7-4-6(10)2-3-8(7)9(11)12-5/h5-6H,3-4H2,1-2H3;2-5,11H,1H3/t;5-/m.1/s1
InChIKeyPDWHGNLLEXXFJA-QDXATWJZSA-N
XLogP2.77
TPSA73.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.09
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole?
The IUPAC name of 3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole (CID 165047676) is 3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole.
What is the SMILES notation for 3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole?
The canonical SMILES for 3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole is CCc1cc(Cc2cn(C)nc2I)on1.C[C@H]1OB(O)c2ccc(F)cc21.
What is the InChIKey of 3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole?
The InChIKey is PDWHGNLLEXXFJA-QDXATWJZSA-N. The full InChI is InChI=1S/C10H12IN3O.C8H8BFO2/c1-3-8-5-9(15-13-8)4-7-6-14(2)12-10(7)11;1-5-7-4-6(10)2-3-8(7)9(11)12-5/h5-6H,3-4H2,1-2H3;2-5,11H,1H3/t;5-/m.1/s1.
What are the key properties of 3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole?
3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole has a molecular weight of 483.09 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole is sourced from PubChem (CID 165047676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).