1-(4-iodopyrazol-1-yl)ethanone

C5H5IN2O — CID 15366525

IUPAC1-(4-iodopyrazol-1-yl)ethanone
SMILESCC(=O)n1cc(I)cn1
InChIInChI=1S/C5H5IN2O/c1-4(9)8-3-5(6)2-7-8/h2-3H,1H3
InChIKeyVQBDZJOQOOMNRZ-UHFFFAOYSA-N
MW236.01 g/mol
LogP1.15
Rot. Bonds

About 1-(4-iodopyrazol-1-yl)ethanone

1-(4-iodopyrazol-1-yl)ethanone (PubChem CID 15366525) has the molecular formula C5H5IN2O and a molecular weight of 236.01 g/mol. Its IUPAC name is 1-(4-iodopyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-iodopyrazol-1-yl)ethanone
PubChem CID15366525
Molecular FormulaC5H5IN2O
Molecular Weight236.01 g/mol
Exact Mass235.94
IUPAC Name1-(4-iodopyrazol-1-yl)ethanone
SMILESCC(=O)n1cc(I)cn1
InChIInChI=1S/C5H5IN2O/c1-4(9)8-3-5(6)2-7-8/h2-3H,1H3
InChIKeyVQBDZJOQOOMNRZ-UHFFFAOYSA-N
XLogP1.15
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.01
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-iodopyrazol-1-yl)ethanone?
The IUPAC name of 1-(4-iodopyrazol-1-yl)ethanone (CID 15366525) is 1-(4-iodopyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-iodopyrazol-1-yl)ethanone?
The canonical SMILES for 1-(4-iodopyrazol-1-yl)ethanone is CC(=O)n1cc(I)cn1.
What is the InChIKey of 1-(4-iodopyrazol-1-yl)ethanone?
The InChIKey is VQBDZJOQOOMNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5IN2O/c1-4(9)8-3-5(6)2-7-8/h2-3H,1H3.
What are the key properties of 1-(4-iodopyrazol-1-yl)ethanone?
1-(4-iodopyrazol-1-yl)ethanone has a molecular weight of 236.01 g/mol, XLogP of 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodopyrazol-1-yl)ethanone is sourced from PubChem (CID 15366525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).