3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole

C10H12IN3O — CID 164718694

IUPAC3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole
SMILESCCc1cc(Cc2cn(C)nc2I)on1
InChIInChI=1S/C10H12IN3O/c1-3-8-5-9(15-13-8)4-7-6-14(2)12-10(7)11/h5-6H,3-4H2,1-2H3
InChIKeyBJIJSEMBNUMUOP-UHFFFAOYSA-N
MW317.13 g/mol
LogP2.17
Rot. Bonds3

About 3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole

3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole (PubChem CID 164718694) has the molecular formula C10H12IN3O and a molecular weight of 317.13 g/mol. Its IUPAC name is 3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole
PubChem CID164718694
Molecular FormulaC10H12IN3O
Molecular Weight317.13 g/mol
Exact Mass317.00
IUPAC Name3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole
SMILESCCc1cc(Cc2cn(C)nc2I)on1
InChIInChI=1S/C10H12IN3O/c1-3-8-5-9(15-13-8)4-7-6-14(2)12-10(7)11/h5-6H,3-4H2,1-2H3
InChIKeyBJIJSEMBNUMUOP-UHFFFAOYSA-N
XLogP2.17
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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?
The IUPAC name of 3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole (CID 164718694) is 3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole.
What is the SMILES notation for 3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole?
The canonical SMILES for 3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole is CCc1cc(Cc2cn(C)nc2I)on1.
What is the InChIKey of 3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole?
The InChIKey is BJIJSEMBNUMUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12IN3O/c1-3-8-5-9(15-13-8)4-7-6-14(2)12-10(7)11/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole?
3-ethyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole has a molecular weight of 317.13 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 164718694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).