1-[3-(3-aminopyrazol-1-yl)azetidin-1-yl]-2-iodoethanone

C8H11IN4O — CID 137499504

IUPAC1-[3-(3-aminopyrazol-1-yl)azetidin-1-yl]-2-iodoethanone
SMILESNc1ccn(C2CN(C(=O)CI)C2)n1
InChIInChI=1S/C8H11IN4O/c9-3-8(14)12-4-6(5-12)13-2-1-7(10)11-13/h1-2,6H,3-5H2,(H2,10,11)
InChIKeyIBVDBLNWTPIOAJ-UHFFFAOYSA-N
MW306.11 g/mol
LogP0.28
Rot. Bonds2

About 1-[3-(3-aminopyrazol-1-yl)azetidin-1-yl]-2-iodoethanone

1-[3-(3-aminopyrazol-1-yl)azetidin-1-yl]-2-iodoethanone (PubChem CID 137499504) has the molecular formula C8H11IN4O and a molecular weight of 306.11 g/mol. Its IUPAC name is 1-[3-(3-aminopyrazol-1-yl)azetidin-1-yl]-2-iodoethanone.

Molecular Properties

Compound Name1-[3-(3-aminopyrazol-1-yl)azetidin-1-yl]-2-iodoethanone
PubChem CID137499504
Molecular FormulaC8H11IN4O
Molecular Weight306.11 g/mol
Exact Mass306.00
IUPAC Name1-[3-(3-aminopyrazol-1-yl)azetidin-1-yl]-2-iodoethanone
SMILESNc1ccn(C2CN(C(=O)CI)C2)n1
InChIInChI=1S/C8H11IN4O/c9-3-8(14)12-4-6(5-12)13-2-1-7(10)11-13/h1-2,6H,3-5H2,(H2,10,11)
InChIKeyIBVDBLNWTPIOAJ-UHFFFAOYSA-N
XLogP0.28
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.11
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-aminopyrazol-1-yl)azetidin-1-yl]-2-iodoethanone?
The IUPAC name of 1-[3-(3-aminopyrazol-1-yl)azetidin-1-yl]-2-iodoethanone (CID 137499504) is 1-[3-(3-aminopyrazol-1-yl)azetidin-1-yl]-2-iodoethanone.
What is the SMILES notation for 1-[3-(3-aminopyrazol-1-yl)azetidin-1-yl]-2-iodoethanone?
The canonical SMILES for 1-[3-(3-aminopyrazol-1-yl)azetidin-1-yl]-2-iodoethanone is Nc1ccn(C2CN(C(=O)CI)C2)n1.
What is the InChIKey of 1-[3-(3-aminopyrazol-1-yl)azetidin-1-yl]-2-iodoethanone?
The InChIKey is IBVDBLNWTPIOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN4O/c9-3-8(14)12-4-6(5-12)13-2-1-7(10)11-13/h1-2,6H,3-5H2,(H2,10,11).
What are the key properties of 1-[3-(3-aminopyrazol-1-yl)azetidin-1-yl]-2-iodoethanone?
1-[3-(3-aminopyrazol-1-yl)azetidin-1-yl]-2-iodoethanone has a molecular weight of 306.11 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-aminopyrazol-1-yl)azetidin-1-yl]-2-iodoethanone is sourced from PubChem (CID 137499504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).