3-(4-fluorophenyl)-5-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazole

C14H12FN5O3 — CID 19326294

IUPAC3-(4-fluorophenyl)-5-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazole
SMILESCc1c([N+](=O)[O-])cnn1CCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C14H12FN5O3/c1-9-12(20(21)22)8-16-19(9)7-6-13-17-14(18-23-13)10-2-4-11(15)5-3-10/h2-5,8H,6-7H2,1H3
InChIKeyLZBOZEKSQPHLFB-UHFFFAOYSA-N
MW317.28 g/mol
LogP2.53
Rot. Bonds5

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

3-(4-fluorophenyl)-5-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazole (PubChem CID 19326294) has the molecular formula C14H12FN5O3 and a molecular weight of 317.28 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazole
PubChem CID19326294
Molecular FormulaC14H12FN5O3
Molecular Weight317.28 g/mol
Exact Mass317.09
IUPAC Name3-(4-fluorophenyl)-5-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazole
SMILESCc1c([N+](=O)[O-])cnn1CCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C14H12FN5O3/c1-9-12(20(21)22)8-16-19(9)7-6-13-17-14(18-23-13)10-2-4-11(15)5-3-10/h2-5,8H,6-7H2,1H3
InChIKeyLZBOZEKSQPHLFB-UHFFFAOYSA-N
XLogP2.53
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)-5-[2-(4-iodo-5-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole
CID 19326319
5-[2-(3,5-dinitrophenyl)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 155924554
5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19328285
3-bromo-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-5-nitropyridin-4-amine
CID 133465155
5-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19328272
4-fluoro-N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzenesulfonamide
CID 110323565
1-(2-chloro-5-nitrophenyl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 17437571
N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylbenzenesulfonamide
CID 110293556
5-[(2,5-dimethyl-4-nitrophenyl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 145045117
5-[2-(dimethylsulfamoylamino)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 110323562
5-[(E)-2-(1-ethyl-5-methylpyrazol-4-yl)ethenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 19326439
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyltriazol-4-amine
CID 79542695

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-fluorophenyl)-5-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazole (CID 19326294) is 3-(4-fluorophenyl)-5-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-fluorophenyl)-5-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazole is Cc1c([N+](=O)[O-])cnn1CCc1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of 3-(4-fluorophenyl)-5-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazole?
The InChIKey is LZBOZEKSQPHLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5O3/c1-9-12(20(21)22)8-16-19(9)7-6-13-17-14(18-23-13)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-(5-methyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazole?
3-(4-fluorophenyl)-5-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazole has a molecular weight of 317.28 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 19326294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).