1-(4-iodopyrazol-1-yl)-3-methylbutan-2-one

C8H11IN2O — CID 78997502

IUPAC1-(4-iodopyrazol-1-yl)-3-methylbutan-2-one
SMILESCC(C)C(=O)Cn1cc(I)cn1
InChIInChI=1S/C8H11IN2O/c1-6(2)8(12)5-11-4-7(9)3-10-11/h3-4,6H,5H2,1-2H3
InChIKeyCIMUKNKJBSPGPU-UHFFFAOYSA-N
MW278.09 g/mol
LogP1.71
Rot. Bonds3

About 1-(4-iodopyrazol-1-yl)-3-methylbutan-2-one

1-(4-iodopyrazol-1-yl)-3-methylbutan-2-one (PubChem CID 78997502) has the molecular formula C8H11IN2O and a molecular weight of 278.09 g/mol. Its IUPAC name is 1-(4-iodopyrazol-1-yl)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(4-iodopyrazol-1-yl)-3-methylbutan-2-one
PubChem CID78997502
Molecular FormulaC8H11IN2O
Molecular Weight278.09 g/mol
Exact Mass277.99
IUPAC Name1-(4-iodopyrazol-1-yl)-3-methylbutan-2-one
SMILESCC(C)C(=O)Cn1cc(I)cn1
InChIInChI=1S/C8H11IN2O/c1-6(2)8(12)5-11-4-7(9)3-10-11/h3-4,6H,5H2,1-2H3
InChIKeyCIMUKNKJBSPGPU-UHFFFAOYSA-N
XLogP1.71
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.09
LogP ≤ 51.71
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

(2S)-3-(4-iodopyrazol-1-yl)-2-methylpropanoic acid
CID 95371185
2-(4-iodopyrazol-1-yl)-1-pyrrolidin-1-ylethanone
CID 5299765
1-(fluoromethyl)-4-iodopyrazole
CID 170247528
ethyl 5-(4-iodopyrazol-1-yl)-4-oxopentanoate
CID 103484780
3-methyl-1-pyrazol-1-ylbutan-2-one
CID 59531413
4-(4-iodopyrazol-1-yl)-2-methylbut-2-enoic acid
CID 77075160
1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-iodopyrazol-1-yl)ethanone
CID 5304656
2-[4-[(4-iodopyrazol-1-yl)methyl]phenyl]propanehydrazide
CID 105352253
4-[(4-iodopyrazol-1-yl)methyl]-3-methylbenzoic acid
CID 114485641
1-(2-cyclobutylpropyl)-4-iodopyrazole
CID 130804388
1-(1-ethylpyrazol-4-yl)-4-methylpentan-3-one
CID 62126384
1-(4,4-dimethylpent-2-ynyl)-4-iodopyrazole
CID 130478803

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodopyrazol-1-yl)-3-methylbutan-2-one?
The IUPAC name of 1-(4-iodopyrazol-1-yl)-3-methylbutan-2-one (CID 78997502) is 1-(4-iodopyrazol-1-yl)-3-methylbutan-2-one.
What is the SMILES notation for 1-(4-iodopyrazol-1-yl)-3-methylbutan-2-one?
The canonical SMILES for 1-(4-iodopyrazol-1-yl)-3-methylbutan-2-one is CC(C)C(=O)Cn1cc(I)cn1.
What is the InChIKey of 1-(4-iodopyrazol-1-yl)-3-methylbutan-2-one?
The InChIKey is CIMUKNKJBSPGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2O/c1-6(2)8(12)5-11-4-7(9)3-10-11/h3-4,6H,5H2,1-2H3.
What are the key properties of 1-(4-iodopyrazol-1-yl)-3-methylbutan-2-one?
1-(4-iodopyrazol-1-yl)-3-methylbutan-2-one has a molecular weight of 278.09 g/mol, XLogP of 1.71, 3 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)-3-methylbutan-2-one is sourced from PubChem (CID 78997502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).