1-(3-iodophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone

C16H19IN2O — CID 114976178

IUPAC1-(3-iodophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
SMILESCCC(CC)n1ccc(CC(=O)c2cccc(I)c2)n1
InChIInChI=1S/C16H19IN2O/c1-3-15(4-2)19-9-8-14(18-19)11-16(20)12-6-5-7-13(17)10-12/h5-10,15H,3-4,11H2,1-2H3
InChIKeyQLGLAWKVDDSDGV-UHFFFAOYSA-N
MW382.25 g/mol
LogP4.27
Rot. Bonds6

About 1-(3-iodophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone

1-(3-iodophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone (PubChem CID 114976178) has the molecular formula C16H19IN2O and a molecular weight of 382.25 g/mol. Its IUPAC name is 1-(3-iodophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(3-iodophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
PubChem CID114976178
Molecular FormulaC16H19IN2O
Molecular Weight382.25 g/mol
Exact Mass382.05
IUPAC Name1-(3-iodophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
SMILESCCC(CC)n1ccc(CC(=O)c2cccc(I)c2)n1
InChIInChI=1S/C16H19IN2O/c1-3-15(4-2)19-9-8-14(18-19)11-16(20)12-6-5-7-13(17)10-12/h5-10,15H,3-4,11H2,1-2H3
InChIKeyQLGLAWKVDDSDGV-UHFFFAOYSA-N
XLogP4.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 54.27
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

1-(3,5-dimethylphenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976128
1-(4-fluoro-3-methylphenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 64783545
1-(4-bromo-3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976208
1-(4-amino-3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 116581933
1-(3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 64783155
1-(4,5-dimethylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976174
1-(2,5-dibromophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976211
2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-4-iodophenyl)ethanone
CID 103214153
4-(1-pentan-3-ylpyrazol-3-yl)-1-phenylbutan-1-one
CID 64777574
1-(2-bromo-4-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 107996424
1-(2-chloro-4-fluorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 64785269
1-(2-amino-4-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 64915396

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
The IUPAC name of 1-(3-iodophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone (CID 114976178) is 1-(3-iodophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(3-iodophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-(3-iodophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone is CCC(CC)n1ccc(CC(=O)c2cccc(I)c2)n1.
What is the InChIKey of 1-(3-iodophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
The InChIKey is QLGLAWKVDDSDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IN2O/c1-3-15(4-2)19-9-8-14(18-19)11-16(20)12-6-5-7-13(17)10-12/h5-10,15H,3-4,11H2,1-2H3.
What are the key properties of 1-(3-iodophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
1-(3-iodophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone has a molecular weight of 382.25 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone is sourced from PubChem (CID 114976178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).