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

C10H10F2IN3O — CID 164719321

IUPAC3-(2,2-difluoroethyl)-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole
SMILESCn1cc(Cc2cc(CC(F)F)no2)c(I)n1
InChIInChI=1S/C10H10F2IN3O/c1-16-5-6(10(13)14-16)2-8-3-7(15-17-8)4-9(11)12/h3,5,9H,2,4H2,1H3
InChIKeyIBBKFQMPYMIBOR-UHFFFAOYSA-N
MW353.11 g/mol
LogP2.41
Rot. Bonds4

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

3-(2,2-difluoroethyl)-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole (PubChem CID 164719321) has the molecular formula C10H10F2IN3O and a molecular weight of 353.11 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole
PubChem CID164719321
Molecular FormulaC10H10F2IN3O
Molecular Weight353.11 g/mol
Exact Mass352.98
IUPAC Name3-(2,2-difluoroethyl)-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole
SMILESCn1cc(Cc2cc(CC(F)F)no2)c(I)n1
InChIInChI=1S/C10H10F2IN3O/c1-16-5-6(10(13)14-16)2-8-3-7(15-17-8)4-9(11)12/h3,5,9H,2,4H2,1H3
InChIKeyIBBKFQMPYMIBOR-UHFFFAOYSA-N
XLogP2.41
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.11
LogP ≤ 52.41
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-(2,2-difluoroethyl)-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole?
The IUPAC name of 3-(2,2-difluoroethyl)-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole (CID 164719321) is 3-(2,2-difluoroethyl)-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole.
What is the SMILES notation for 3-(2,2-difluoroethyl)-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole?
The canonical SMILES for 3-(2,2-difluoroethyl)-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole is Cn1cc(Cc2cc(CC(F)F)no2)c(I)n1.
What is the InChIKey of 3-(2,2-difluoroethyl)-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole?
The InChIKey is IBBKFQMPYMIBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2IN3O/c1-16-5-6(10(13)14-16)2-8-3-7(15-17-8)4-9(11)12/h3,5,9H,2,4H2,1H3.
What are the key properties of 3-(2,2-difluoroethyl)-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole?
3-(2,2-difluoroethyl)-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole has a molecular weight of 353.11 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole is sourced from PubChem (CID 164719321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).