1-(4-chloropyrazol-1-yl)-2-(4-iodophenoxy)ethanone

C11H8ClIN2O2 — CID 1222151

IUPAC1-(4-chloropyrazol-1-yl)-2-(4-iodophenoxy)ethanone
SMILESO=C(COc1ccc(I)cc1)n1cc(Cl)cn1
InChIInChI=1S/C11H8ClIN2O2/c12-8-5-14-15(6-8)11(16)7-17-10-3-1-9(13)2-4-10/h1-6H,7H2
InChIKeyWEHMQHSBXGYZEZ-UHFFFAOYSA-N
MW362.55 g/mol
LogP2.86
Rot. Bonds3

About 1-(4-chloropyrazol-1-yl)-2-(4-iodophenoxy)ethanone

1-(4-chloropyrazol-1-yl)-2-(4-iodophenoxy)ethanone (PubChem CID 1222151) has the molecular formula C11H8ClIN2O2 and a molecular weight of 362.55 g/mol. Its IUPAC name is 1-(4-chloropyrazol-1-yl)-2-(4-iodophenoxy)ethanone.

Molecular Properties

Compound Name1-(4-chloropyrazol-1-yl)-2-(4-iodophenoxy)ethanone
PubChem CID1222151
Molecular FormulaC11H8ClIN2O2
Molecular Weight362.55 g/mol
Exact Mass361.93
IUPAC Name1-(4-chloropyrazol-1-yl)-2-(4-iodophenoxy)ethanone
SMILESO=C(COc1ccc(I)cc1)n1cc(Cl)cn1
InChIInChI=1S/C11H8ClIN2O2/c12-8-5-14-15(6-8)11(16)7-17-10-3-1-9(13)2-4-10/h1-6H,7H2
InChIKeyWEHMQHSBXGYZEZ-UHFFFAOYSA-N
XLogP2.86
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.55
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloropyrazol-1-yl)-2-(4-iodophenoxy)ethanone?
The IUPAC name of 1-(4-chloropyrazol-1-yl)-2-(4-iodophenoxy)ethanone (CID 1222151) is 1-(4-chloropyrazol-1-yl)-2-(4-iodophenoxy)ethanone.
What is the SMILES notation for 1-(4-chloropyrazol-1-yl)-2-(4-iodophenoxy)ethanone?
The canonical SMILES for 1-(4-chloropyrazol-1-yl)-2-(4-iodophenoxy)ethanone is O=C(COc1ccc(I)cc1)n1cc(Cl)cn1.
What is the InChIKey of 1-(4-chloropyrazol-1-yl)-2-(4-iodophenoxy)ethanone?
The InChIKey is WEHMQHSBXGYZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClIN2O2/c12-8-5-14-15(6-8)11(16)7-17-10-3-1-9(13)2-4-10/h1-6H,7H2.
What are the key properties of 1-(4-chloropyrazol-1-yl)-2-(4-iodophenoxy)ethanone?
1-(4-chloropyrazol-1-yl)-2-(4-iodophenoxy)ethanone has a molecular weight of 362.55 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloropyrazol-1-yl)-2-(4-iodophenoxy)ethanone is sourced from PubChem (CID 1222151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).