1-(3-iodo-1-propan-2-ylpyrazol-4-yl)ethanone

C8H11IN2O — CID 51034230

IUPAC1-(3-iodo-1-propan-2-ylpyrazol-4-yl)ethanone
SMILESCC(=O)c1cn(C(C)C)nc1I
InChIInChI=1S/C8H11IN2O/c1-5(2)11-4-7(6(3)12)8(9)10-11/h4-5H,1-3H3
InChIKeyALVXXWPPAVGXHP-UHFFFAOYSA-N
MW278.09 g/mol
LogP2.27
Rot. Bonds2

About 1-(3-iodo-1-propan-2-ylpyrazol-4-yl)ethanone

1-(3-iodo-1-propan-2-ylpyrazol-4-yl)ethanone (PubChem CID 51034230) has the molecular formula C8H11IN2O and a molecular weight of 278.09 g/mol. Its IUPAC name is 1-(3-iodo-1-propan-2-ylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-iodo-1-propan-2-ylpyrazol-4-yl)ethanone
PubChem CID51034230
Molecular FormulaC8H11IN2O
Molecular Weight278.09 g/mol
Exact Mass277.99
IUPAC Name1-(3-iodo-1-propan-2-ylpyrazol-4-yl)ethanone
SMILESCC(=O)c1cn(C(C)C)nc1I
InChIInChI=1S/C8H11IN2O/c1-5(2)11-4-7(6(3)12)8(9)10-11/h4-5H,1-3H3
InChIKeyALVXXWPPAVGXHP-UHFFFAOYSA-N
XLogP2.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.09
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-1-(1-(propan-2-yl)-1H-pyrazol-4-yl)ethan-1-one
CID 63754238
2,2,2-Trifluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone
CID 80099174
1-(1-methyl-1H-pyrazol-4-yl)ethan-1-one
CID 3596939
2,2,2-trifluoro-1-[1-(2-methylpropyl)-1H-pyrazol-4-yl]ethan-1-one
CID 63753688
1-[1-(butan-2-yl)-1H-pyrazol-4-yl]-2,2,2-trifluoroethan-1-one
CID 63754964
1-(1-cyclopentyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethan-1-one
CID 63755329
2,2,2-Trifluoro-1-(1-pentan-2-ylpyrazol-4-yl)ethanone
CID 107886865
2,2-Difluoro-1-[1-(propan-2-yl)-1h-pyrazol-4-yl]ethan-1-one
CID 122192580
1-(1-Butan-2-ylpyrazol-4-yl)-2,2-difluoroethanone
CID 122192581
2,2-Difluoro-1-(1-pentan-2-ylpyrazol-4-yl)ethanone
CID 122192582
2,2-Difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone
CID 122192583
1-(1-Cyclopentylpyrazol-4-yl)-2,2-difluoroethanone
CID 122192584

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodo-1-propan-2-ylpyrazol-4-yl)ethanone?
The IUPAC name of 1-(3-iodo-1-propan-2-ylpyrazol-4-yl)ethanone (CID 51034230) is 1-(3-iodo-1-propan-2-ylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(3-iodo-1-propan-2-ylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-(3-iodo-1-propan-2-ylpyrazol-4-yl)ethanone is CC(=O)c1cn(C(C)C)nc1I.
What is the InChIKey of 1-(3-iodo-1-propan-2-ylpyrazol-4-yl)ethanone?
The InChIKey is ALVXXWPPAVGXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2O/c1-5(2)11-4-7(6(3)12)8(9)10-11/h4-5H,1-3H3.
What are the key properties of 1-(3-iodo-1-propan-2-ylpyrazol-4-yl)ethanone?
1-(3-iodo-1-propan-2-ylpyrazol-4-yl)ethanone has a molecular weight of 278.09 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodo-1-propan-2-ylpyrazol-4-yl)ethanone is sourced from PubChem (CID 51034230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).