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

C14H12FN5O3 — CID 19326333

IUPAC3-(4-fluorophenyl)-5-[2-(4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole
SMILESCC(C)(c1nc(-c2ccc(F)cc2)no1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C14H12FN5O3/c1-14(2,19-8-11(7-16-19)20(21)22)13-17-12(18-23-13)9-3-5-10(15)6-4-9/h3-8H,1-2H3
InChIKeyHOAAYMZKAOJXON-UHFFFAOYSA-N
MW317.28 g/mol
LogP2.76
Rot. Bonds4

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

3-(4-fluorophenyl)-5-[2-(4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole (PubChem CID 19326333) has the molecular formula C14H12FN5O3 and a molecular weight of 317.28 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[2-(4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[2-(4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole
PubChem CID19326333
Molecular FormulaC14H12FN5O3
Molecular Weight317.28 g/mol
Exact Mass317.09
IUPAC Name3-(4-fluorophenyl)-5-[2-(4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole
SMILESCC(C)(c1nc(-c2ccc(F)cc2)no1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C14H12FN5O3/c1-14(2,19-8-11(7-16-19)20(21)22)13-17-12(18-23-13)9-3-5-10(15)6-4-9/h3-8H,1-2H3
InChIKeyHOAAYMZKAOJXON-UHFFFAOYSA-N
XLogP2.76
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 52.76
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-(3-fluoro-4-methylphenyl)-5-[2-(4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole
CID 126837679
3-(4-fluorophenyl)-5-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazole
CID 19324670
2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 61267112
4-nitro-1-(2-phenylpropan-2-yl)pyrazole
CID 71259543
5-[2-(3,5-dinitrophenyl)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 155924554
3-(4-methoxyphenyl)-5-(trinitromethyl)-1,2,4-oxadiazole
CID 12015518
3-(4-fluorophenyl)-5-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazole
CID 19326294
2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 61264368
3-(4-chlorophenyl)-5-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-oxadiazole
CID 110170511
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
2,3-dimethyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65261765
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[2-(4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-fluorophenyl)-5-[2-(4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole (CID 19326333) is 3-(4-fluorophenyl)-5-[2-(4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[2-(4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-fluorophenyl)-5-[2-(4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole is CC(C)(c1nc(-c2ccc(F)cc2)no1)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 3-(4-fluorophenyl)-5-[2-(4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole?
The InChIKey is HOAAYMZKAOJXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5O3/c1-14(2,19-8-11(7-16-19)20(21)22)13-17-12(18-23-13)9-3-5-10(15)6-4-9/h3-8H,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-5-[2-(4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole?
3-(4-fluorophenyl)-5-[2-(4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole has a molecular weight of 317.28 g/mol, XLogP of 2.76, 4 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-(4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 19326333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).