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

C12H14IN3O — CID 164718658

IUPAC3-cyclobutyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole
SMILESCn1cc(Cc2cc(C3CCC3)no2)c(I)n1
InChIInChI=1S/C12H14IN3O/c1-16-7-9(12(13)14-16)5-10-6-11(15-17-10)8-3-2-4-8/h6-8H,2-5H2,1H3
InChIKeyHMAFREYNTILHBH-UHFFFAOYSA-N
MW343.17 g/mol
LogP2.87
Rot. Bonds3

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

3-cyclobutyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole (PubChem CID 164718658) has the molecular formula C12H14IN3O and a molecular weight of 343.17 g/mol. Its IUPAC name is 3-cyclobutyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-cyclobutyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole
PubChem CID164718658
Molecular FormulaC12H14IN3O
Molecular Weight343.17 g/mol
Exact Mass343.02
IUPAC Name3-cyclobutyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole
SMILESCn1cc(Cc2cc(C3CCC3)no2)c(I)n1
InChIInChI=1S/C12H14IN3O/c1-16-7-9(12(13)14-16)5-10-6-11(15-17-10)8-3-2-4-8/h6-8H,2-5H2,1H3
InChIKeyHMAFREYNTILHBH-UHFFFAOYSA-N
XLogP2.87
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-cyclobutyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole?
The IUPAC name of 3-cyclobutyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole (CID 164718658) is 3-cyclobutyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole.
What is the SMILES notation for 3-cyclobutyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole?
The canonical SMILES for 3-cyclobutyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole is Cn1cc(Cc2cc(C3CCC3)no2)c(I)n1.
What is the InChIKey of 3-cyclobutyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole?
The InChIKey is HMAFREYNTILHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN3O/c1-16-7-9(12(13)14-16)5-10-6-11(15-17-10)8-3-2-4-8/h6-8H,2-5H2,1H3.
What are the key properties of 3-cyclobutyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole?
3-cyclobutyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole has a molecular weight of 343.17 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole is sourced from PubChem (CID 164718658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).