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

C15H14FN5O3 — CID 126837679

IUPAC3-(3-fluoro-4-methylphenyl)-5-[2-(4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(C(C)(C)n3cc([N+](=O)[O-])cn3)n2)cc1F
InChIInChI=1S/C15H14FN5O3/c1-9-4-5-10(6-12(9)16)13-18-14(24-19-13)15(2,3)20-8-11(7-17-20)21(22)23/h4-8H,1-3H3
InChIKeyHPLMKPNJUAZTFC-UHFFFAOYSA-N
MW331.31 g/mol
LogP3.07
Rot. Bonds4

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

3-(3-fluoro-4-methylphenyl)-5-[2-(4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole (PubChem CID 126837679) has the molecular formula C15H14FN5O3 and a molecular weight of 331.31 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylphenyl)-5-[2-(4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-fluoro-4-methylphenyl)-5-[2-(4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole
PubChem CID126837679
Molecular FormulaC15H14FN5O3
Molecular Weight331.31 g/mol
Exact Mass331.11
IUPAC Name3-(3-fluoro-4-methylphenyl)-5-[2-(4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(C(C)(C)n3cc([N+](=O)[O-])cn3)n2)cc1F
InChIInChI=1S/C15H14FN5O3/c1-9-4-5-10(6-12(9)16)13-18-14(24-19-13)15(2,3)20-8-11(7-17-20)21(22)23/h4-8H,1-3H3
InChIKeyHPLMKPNJUAZTFC-UHFFFAOYSA-N
XLogP3.07
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 53.07
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-nitropyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole
CID 19326333
1,1,1-trifluoro-2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 79799029
2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79798934
N-ethyl-2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 55123829
3-(3-fluoro-4-methylphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55510874
5-[[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 86895269
4-nitro-1-(2-phenylpropan-2-yl)pyrazole
CID 71259543
2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 61264368
2,3-dimethyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65261765
2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione
CID 46511187
2-fluoro-1-methyl-4-(3-nitrophenyl)benzene
CID 70699657
(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899352

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-[2-(4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-[2-(4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole (CID 126837679) is 3-(3-fluoro-4-methylphenyl)-5-[2-(4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-fluoro-4-methylphenyl)-5-[2-(4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-fluoro-4-methylphenyl)-5-[2-(4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole is Cc1ccc(-c2noc(C(C)(C)n3cc([N+](=O)[O-])cn3)n2)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methylphenyl)-5-[2-(4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole?
The InChIKey is HPLMKPNJUAZTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O3/c1-9-4-5-10(6-12(9)16)13-18-14(24-19-13)15(2,3)20-8-11(7-17-20)21(22)23/h4-8H,1-3H3.
What are the key properties of 3-(3-fluoro-4-methylphenyl)-5-[2-(4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole?
3-(3-fluoro-4-methylphenyl)-5-[2-(4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole has a molecular weight of 331.31 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylphenyl)-5-[2-(4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 126837679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).