5-(4-iodo-1H-pyrazol-5-yl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole

C17H11IN4O2 — CID 118730437

IUPAC5-(4-iodo-1H-pyrazol-5-yl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole
SMILESIc1cn[nH]c1-c1nc(-c2ccc(Oc3ccccc3)cc2)no1
InChIInChI=1S/C17H11IN4O2/c18-14-10-19-21-15(14)17-20-16(22-24-17)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12/h1-10H,(H,19,21)
InChIKeyCXUUYBMCYSRYLQ-UHFFFAOYSA-N
MW430.21 g/mol
LogP4.52
Rot. Bonds4

About 5-(4-iodo-1H-pyrazol-5-yl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole

5-(4-iodo-1H-pyrazol-5-yl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole (PubChem CID 118730437) has the molecular formula C17H11IN4O2 and a molecular weight of 430.21 g/mol. Its IUPAC name is 5-(4-iodo-1H-pyrazol-5-yl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-iodo-1H-pyrazol-5-yl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole
PubChem CID118730437
Molecular FormulaC17H11IN4O2
Molecular Weight430.21 g/mol
Exact Mass429.99
IUPAC Name5-(4-iodo-1H-pyrazol-5-yl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole
SMILESIc1cn[nH]c1-c1nc(-c2ccc(Oc3ccccc3)cc2)no1
InChIInChI=1S/C17H11IN4O2/c18-14-10-19-21-15(14)17-20-16(22-24-17)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12/h1-10H,(H,19,21)
InChIKeyCXUUYBMCYSRYLQ-UHFFFAOYSA-N
XLogP4.52
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.21
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-iodo-1H-pyrazol-5-yl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(4-iodo-1H-pyrazol-5-yl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole (CID 118730437) is 5-(4-iodo-1H-pyrazol-5-yl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-iodo-1H-pyrazol-5-yl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-iodo-1H-pyrazol-5-yl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole is Ic1cn[nH]c1-c1nc(-c2ccc(Oc3ccccc3)cc2)no1.
What is the InChIKey of 5-(4-iodo-1H-pyrazol-5-yl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is CXUUYBMCYSRYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11IN4O2/c18-14-10-19-21-15(14)17-20-16(22-24-17)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12/h1-10H,(H,19,21).
What are the key properties of 5-(4-iodo-1H-pyrazol-5-yl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole?
5-(4-iodo-1H-pyrazol-5-yl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 430.21 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-iodo-1H-pyrazol-5-yl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 118730437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).