1-(4-iodophenyl)-2-(4-phenylpyrazol-1-yl)ethanone

C17H13IN2O — CID 62771685

IUPAC1-(4-iodophenyl)-2-(4-phenylpyrazol-1-yl)ethanone
SMILESO=C(Cn1cc(-c2ccccc2)cn1)c1ccc(I)cc1
InChIInChI=1S/C17H13IN2O/c18-16-8-6-14(7-9-16)17(21)12-20-11-15(10-19-20)13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyMAYZTZHWUCDIFN-UHFFFAOYSA-N
MW388.21 g/mol
LogP4.04
Rot. Bonds4

About 1-(4-iodophenyl)-2-(4-phenylpyrazol-1-yl)ethanone

1-(4-iodophenyl)-2-(4-phenylpyrazol-1-yl)ethanone (PubChem CID 62771685) has the molecular formula C17H13IN2O and a molecular weight of 388.21 g/mol. Its IUPAC name is 1-(4-iodophenyl)-2-(4-phenylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-iodophenyl)-2-(4-phenylpyrazol-1-yl)ethanone
PubChem CID62771685
Molecular FormulaC17H13IN2O
Molecular Weight388.21 g/mol
Exact Mass388.01
IUPAC Name1-(4-iodophenyl)-2-(4-phenylpyrazol-1-yl)ethanone
SMILESO=C(Cn1cc(-c2ccccc2)cn1)c1ccc(I)cc1
InChIInChI=1S/C17H13IN2O/c18-16-8-6-14(7-9-16)17(21)12-20-11-15(10-19-20)13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyMAYZTZHWUCDIFN-UHFFFAOYSA-N
XLogP4.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 54.04
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-iodophenyl)-2-(4-phenylpyrazol-1-yl)ethanone?
The IUPAC name of 1-(4-iodophenyl)-2-(4-phenylpyrazol-1-yl)ethanone (CID 62771685) is 1-(4-iodophenyl)-2-(4-phenylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-iodophenyl)-2-(4-phenylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-(4-iodophenyl)-2-(4-phenylpyrazol-1-yl)ethanone is O=C(Cn1cc(-c2ccccc2)cn1)c1ccc(I)cc1.
What is the InChIKey of 1-(4-iodophenyl)-2-(4-phenylpyrazol-1-yl)ethanone?
The InChIKey is MAYZTZHWUCDIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13IN2O/c18-16-8-6-14(7-9-16)17(21)12-20-11-15(10-19-20)13-4-2-1-3-5-13/h1-11H,12H2.
What are the key properties of 1-(4-iodophenyl)-2-(4-phenylpyrazol-1-yl)ethanone?
1-(4-iodophenyl)-2-(4-phenylpyrazol-1-yl)ethanone has a molecular weight of 388.21 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-2-(4-phenylpyrazol-1-yl)ethanone is sourced from PubChem (CID 62771685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).