3-(4-fluorophenyl)-5-[2-(4-iodo-5-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole

C14H12FIN4O — CID 19326319

IUPAC3-(4-fluorophenyl)-5-[2-(4-iodo-5-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole
SMILESCc1c(I)cnn1CCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C14H12FIN4O/c1-9-12(16)8-17-20(9)7-6-13-18-14(19-21-13)10-2-4-11(15)5-3-10/h2-5,8H,6-7H2,1H3
InChIKeyFLTPUZNBGRMLMK-UHFFFAOYSA-N
MW398.18 g/mol
LogP3.23
Rot. Bonds4

About 3-(4-fluorophenyl)-5-[2-(4-iodo-5-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole

3-(4-fluorophenyl)-5-[2-(4-iodo-5-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole (PubChem CID 19326319) has the molecular formula C14H12FIN4O and a molecular weight of 398.18 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[2-(4-iodo-5-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[2-(4-iodo-5-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole
PubChem CID19326319
Molecular FormulaC14H12FIN4O
Molecular Weight398.18 g/mol
Exact Mass398.00
IUPAC Name3-(4-fluorophenyl)-5-[2-(4-iodo-5-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole
SMILESCc1c(I)cnn1CCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C14H12FIN4O/c1-9-12(16)8-17-20(9)7-6-13-18-14(19-21-13)10-2-4-11(15)5-3-10/h2-5,8H,6-7H2,1H3
InChIKeyFLTPUZNBGRMLMK-UHFFFAOYSA-N
XLogP3.23
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.18
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-5-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazole
CID 19326294
N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-5-methylpyrimidin-2-amine
CID 133465113
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyltriazol-4-amine
CID 79542695
6-(3-chlorophenyl)-2-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyridazin-3-one
CID 50843609
5-ethyl-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-amine
CID 79535777
5-[(E)-2-(1-ethyl-5-methylpyrazol-4-yl)ethenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 19326439
5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylpentan-1-amine
CID 65285630
5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-phenyl-1,2,4-oxadiazole
CID 19324521
3-(4-fluorophenyl)-5-(4-iodo-1-methylpyrazol-3-yl)-1,2,4-oxadiazole
CID 19324649
N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 60672878
5-[2-(dimethylsulfamoylamino)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 110323562
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9426673

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[2-(4-iodo-5-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-fluorophenyl)-5-[2-(4-iodo-5-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole (CID 19326319) is 3-(4-fluorophenyl)-5-[2-(4-iodo-5-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[2-(4-iodo-5-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-fluorophenyl)-5-[2-(4-iodo-5-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole is Cc1c(I)cnn1CCc1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of 3-(4-fluorophenyl)-5-[2-(4-iodo-5-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole?
The InChIKey is FLTPUZNBGRMLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FIN4O/c1-9-12(16)8-17-20(9)7-6-13-18-14(19-21-13)10-2-4-11(15)5-3-10/h2-5,8H,6-7H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-5-[2-(4-iodo-5-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole?
3-(4-fluorophenyl)-5-[2-(4-iodo-5-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole has a molecular weight of 398.18 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[2-(4-iodo-5-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 19326319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).