1-[3-(3-iodo-1-methylpyrazol-5-yl)azetidin-1-yl]ethanone;1-[3-(5-iodo-1-methylpyrazol-3-yl)azetidin-1-yl]ethanone

C18H24I2N6O2 — CID 159106858

IUPAC1-[3-(3-iodo-1-methylpyrazol-5-yl)azetidin-1-yl]ethanone;1-[3-(5-iodo-1-methylpyrazol-3-yl)azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2cc(I)n(C)n2)C1.CC(=O)N1CC(c2cc(I)nn2C)C1
InChIInChI=1S/2C9H12IN3O/c1-6(14)13-4-7(5-13)8-3-9(10)11-12(8)2;1-6(14)13-4-7(5-13)8-3-9(10)12(2)11-8/h2*3,7H,4-5H2,1-2H3
InChIKeyKDZNKVDWRVILEP-UHFFFAOYSA-N
MW610.24 g/mol
LogP1.94
Rot. Bonds2

About 1-[3-(3-iodo-1-methylpyrazol-5-yl)azetidin-1-yl]ethanone;1-[3-(5-iodo-1-methylpyrazol-3-yl)azetidin-1-yl]ethanone

1-[3-(3-iodo-1-methylpyrazol-5-yl)azetidin-1-yl]ethanone;1-[3-(5-iodo-1-methylpyrazol-3-yl)azetidin-1-yl]ethanone (PubChem CID 159106858) has the molecular formula C18H24I2N6O2 and a molecular weight of 610.24 g/mol. Its IUPAC name is 1-[3-(3-iodo-1-methylpyrazol-5-yl)azetidin-1-yl]ethanone;1-[3-(5-iodo-1-methylpyrazol-3-yl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(3-iodo-1-methylpyrazol-5-yl)azetidin-1-yl]ethanone;1-[3-(5-iodo-1-methylpyrazol-3-yl)azetidin-1-yl]ethanone
PubChem CID159106858
Molecular FormulaC18H24I2N6O2
Molecular Weight610.24 g/mol
Exact Mass610.01
IUPAC Name1-[3-(3-iodo-1-methylpyrazol-5-yl)azetidin-1-yl]ethanone;1-[3-(5-iodo-1-methylpyrazol-3-yl)azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2cc(I)n(C)n2)C1.CC(=O)N1CC(c2cc(I)nn2C)C1
InChIInChI=1S/2C9H12IN3O/c1-6(14)13-4-7(5-13)8-3-9(10)11-12(8)2;1-6(14)13-4-7(5-13)8-3-9(10)12(2)11-8/h2*3,7H,4-5H2,1-2H3
InChIKeyKDZNKVDWRVILEP-UHFFFAOYSA-N
XLogP1.94
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.24
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-iodo-1-methylpyrazol-5-yl)azetidin-1-yl]ethanone;1-[3-(5-iodo-1-methylpyrazol-3-yl)azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-(3-iodo-1-methylpyrazol-5-yl)azetidin-1-yl]ethanone;1-[3-(5-iodo-1-methylpyrazol-3-yl)azetidin-1-yl]ethanone (CID 159106858) is 1-[3-(3-iodo-1-methylpyrazol-5-yl)azetidin-1-yl]ethanone;1-[3-(5-iodo-1-methylpyrazol-3-yl)azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(3-iodo-1-methylpyrazol-5-yl)azetidin-1-yl]ethanone;1-[3-(5-iodo-1-methylpyrazol-3-yl)azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-(3-iodo-1-methylpyrazol-5-yl)azetidin-1-yl]ethanone;1-[3-(5-iodo-1-methylpyrazol-3-yl)azetidin-1-yl]ethanone is CC(=O)N1CC(c2cc(I)n(C)n2)C1.CC(=O)N1CC(c2cc(I)nn2C)C1.
What is the InChIKey of 1-[3-(3-iodo-1-methylpyrazol-5-yl)azetidin-1-yl]ethanone;1-[3-(5-iodo-1-methylpyrazol-3-yl)azetidin-1-yl]ethanone?
The InChIKey is KDZNKVDWRVILEP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H12IN3O/c1-6(14)13-4-7(5-13)8-3-9(10)11-12(8)2;1-6(14)13-4-7(5-13)8-3-9(10)12(2)11-8/h2*3,7H,4-5H2,1-2H3.
What are the key properties of 1-[3-(3-iodo-1-methylpyrazol-5-yl)azetidin-1-yl]ethanone;1-[3-(5-iodo-1-methylpyrazol-3-yl)azetidin-1-yl]ethanone?
1-[3-(3-iodo-1-methylpyrazol-5-yl)azetidin-1-yl]ethanone;1-[3-(5-iodo-1-methylpyrazol-3-yl)azetidin-1-yl]ethanone has a molecular weight of 610.24 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-iodo-1-methylpyrazol-5-yl)azetidin-1-yl]ethanone;1-[3-(5-iodo-1-methylpyrazol-3-yl)azetidin-1-yl]ethanone is sourced from PubChem (CID 159106858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).