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

C17H13IN2O — CID 105103146

IUPAC2-(4-iodophenyl)-1-(1-phenylpyrazol-4-yl)ethanone
SMILESO=C(Cc1ccc(I)cc1)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H13IN2O/c18-15-8-6-13(7-9-15)10-17(21)14-11-19-20(12-14)16-4-2-1-3-5-16/h1-9,11-12H,10H2
InChIKeyOPALWJIMTPFOEB-UHFFFAOYSA-N
MW388.21 g/mol
LogP3.90
Rot. Bonds4

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

2-(4-iodophenyl)-1-(1-phenylpyrazol-4-yl)ethanone (PubChem CID 105103146) has the molecular formula C17H13IN2O and a molecular weight of 388.21 g/mol. Its IUPAC name is 2-(4-iodophenyl)-1-(1-phenylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2-(4-iodophenyl)-1-(1-phenylpyrazol-4-yl)ethanone
PubChem CID105103146
Molecular FormulaC17H13IN2O
Molecular Weight388.21 g/mol
Exact Mass388.01
IUPAC Name2-(4-iodophenyl)-1-(1-phenylpyrazol-4-yl)ethanone
SMILESO=C(Cc1ccc(I)cc1)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H13IN2O/c18-15-8-6-13(7-9-15)10-17(21)14-11-19-20(12-14)16-4-2-1-3-5-16/h1-9,11-12H,10H2
InChIKeyOPALWJIMTPFOEB-UHFFFAOYSA-N
XLogP3.90
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 ≤ 53.90
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-(1-phenylpyrazol-4-yl)-2-pyridin-3-ylethanone
CID 105127838
4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid
CID 43322472
1-(1-phenylpyrazol-4-yl)butan-1-one
CID 43161927
1-phenylpyrazole-4-carbonyl iodide
CID 130257311
3-cyclopropyl-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 105107919
1-(1-phenylpyrazol-4-yl)heptan-1-one
CID 114752131
2-(5-bromo-2-pyridinyl)-1-(1-phenylpyrazol-4-yl)ethanone
CID 105128778
N,N-dimethyl-1-phenylpyrazole-4-carboxamide
CID 22103774
2-oxo-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 16787671
2,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 14590777
2,2,3,3-tetrafluoro-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 114032783
2-cyclohexyl-1-(1-phenylpyrazol-4-yl)ethanone
CID 43340159

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodophenyl)-1-(1-phenylpyrazol-4-yl)ethanone?
The IUPAC name of 2-(4-iodophenyl)-1-(1-phenylpyrazol-4-yl)ethanone (CID 105103146) is 2-(4-iodophenyl)-1-(1-phenylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2-(4-iodophenyl)-1-(1-phenylpyrazol-4-yl)ethanone?
The canonical SMILES for 2-(4-iodophenyl)-1-(1-phenylpyrazol-4-yl)ethanone is O=C(Cc1ccc(I)cc1)c1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-(4-iodophenyl)-1-(1-phenylpyrazol-4-yl)ethanone?
The InChIKey is OPALWJIMTPFOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13IN2O/c18-15-8-6-13(7-9-15)10-17(21)14-11-19-20(12-14)16-4-2-1-3-5-16/h1-9,11-12H,10H2.
What are the key properties of 2-(4-iodophenyl)-1-(1-phenylpyrazol-4-yl)ethanone?
2-(4-iodophenyl)-1-(1-phenylpyrazol-4-yl)ethanone has a molecular weight of 388.21 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodophenyl)-1-(1-phenylpyrazol-4-yl)ethanone is sourced from PubChem (CID 105103146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).