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

C18H12FN5O3 — CID 19324670

IUPAC3-(4-fluorophenyl)-5-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cnn(Cc2ccc(-c3nc(-c4ccc(F)cc4)no3)cc2)c1
InChIInChI=1S/C18H12FN5O3/c19-15-7-5-13(6-8-15)17-21-18(27-22-17)14-3-1-12(2-4-14)10-23-11-16(9-20-23)24(25)26/h1-9,11H,10H2
InChIKeyVDVFIQMJVULMGJ-UHFFFAOYSA-N
MW365.32 g/mol
LogP3.70
Rot. Bonds5

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

3-(4-fluorophenyl)-5-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazole (PubChem CID 19324670) has the molecular formula C18H12FN5O3 and a molecular weight of 365.32 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazole
PubChem CID19324670
Molecular FormulaC18H12FN5O3
Molecular Weight365.32 g/mol
Exact Mass365.09
IUPAC Name3-(4-fluorophenyl)-5-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cnn(Cc2ccc(-c3nc(-c4ccc(F)cc4)no3)cc2)c1
InChIInChI=1S/C18H12FN5O3/c19-15-7-5-13(6-8-15)17-21-18(27-22-17)14-3-1-12(2-4-14)10-23-11-16(9-20-23)24(25)26/h1-9,11H,10H2
InChIKeyVDVFIQMJVULMGJ-UHFFFAOYSA-N
XLogP3.70
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 53.70
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-nitropyrazol-1-yl)methyl]-5-phenyl-1,2,4-oxadiazole
CID 86992257
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
3-(4-fluorophenyl)-5-[2-(4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole
CID 19326333
1-[(2,4-difluorophenyl)methyl]-4-nitropyrazole
CID 75357814
1-[(4-ethenylphenyl)methyl]-4-nitropyrazole
CID 91823815
N-[(4-methylphenyl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 1017880
5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19328341
N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 19959172
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
5-[2-(3,5-dinitrophenyl)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 155924554
3-(3-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole
CID 19658032
N-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 17052763

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-fluorophenyl)-5-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazole (CID 19324670) is 3-(4-fluorophenyl)-5-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-fluorophenyl)-5-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazole is O=[N+]([O-])c1cnn(Cc2ccc(-c3nc(-c4ccc(F)cc4)no3)cc2)c1.
What is the InChIKey of 3-(4-fluorophenyl)-5-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazole?
The InChIKey is VDVFIQMJVULMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN5O3/c19-15-7-5-13(6-8-15)17-21-18(27-22-17)14-3-1-12(2-4-14)10-23-11-16(9-20-23)24(25)26/h1-9,11H,10H2.
What are the key properties of 3-(4-fluorophenyl)-5-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazole?
3-(4-fluorophenyl)-5-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazole has a molecular weight of 365.32 g/mol, XLogP of 3.70, 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-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 19324670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).