2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-oxopentanoic acid

C30H24F2N4O4 — CID 58032415

IUPAC2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-oxopentanoic acid
SMILESCc1ccc(-c2nc(-c3ccc(CC(CC(=O)Cc4cc(-c5ccc(F)cc5)n[nH]4)C(=O)O)cc3F)no2)cc1
InChIInChI=1S/C30H24F2N4O4/c1-17-2-5-20(6-3-17)29-33-28(36-40-29)25-11-4-18(13-26(25)32)12-21(30(38)39)14-24(37)15-23-16-27(35-34-23)19-7-9-22(31)10-8-19/h2-11,13,16,21H,12,14-15H2,1H3,(H,34,35)(H,38,39)
InChIKeyQJHPTGBBLMICJZ-UHFFFAOYSA-N
MW542.54 g/mol
LogP5.83
Rot. Bonds10

About 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-oxopentanoic acid

2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-oxopentanoic acid (PubChem CID 58032415) has the molecular formula C30H24F2N4O4 and a molecular weight of 542.54 g/mol. Its IUPAC name is 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-oxopentanoic acid.

Molecular Properties

Compound Name2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-oxopentanoic acid
PubChem CID58032415
Molecular FormulaC30H24F2N4O4
Molecular Weight542.54 g/mol
Exact Mass542.18
IUPAC Name2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-oxopentanoic acid
SMILESCc1ccc(-c2nc(-c3ccc(CC(CC(=O)Cc4cc(-c5ccc(F)cc5)n[nH]4)C(=O)O)cc3F)no2)cc1
InChIInChI=1S/C30H24F2N4O4/c1-17-2-5-20(6-3-17)29-33-28(36-40-29)25-11-4-18(13-26(25)32)12-21(30(38)39)14-24(37)15-23-16-27(35-34-23)19-7-9-22(31)10-8-19/h2-11,13,16,21H,12,14-15H2,1H3,(H,34,35)(H,38,39)
InChIKeyQJHPTGBBLMICJZ-UHFFFAOYSA-N
XLogP5.83
TPSA121.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.54
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-oxopentanoic acid with MolForge

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Related Compounds

5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 16025907
5-(3-fluoro-4-methylphenyl)-3-[3-(1H-pyrazol-5-yl)phenyl]-1,2,4-oxadiazole
CID 53138418
3-(2-fluorophenyl)-5-(3-(4-fluorophenyl)-1H-pyrazol-5-yl)-1,2,4-oxadiazole
CID 42584880
2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-4-oxopentanoic acid
CID 58032245
[2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]ethyl] formate
CID 58032256
2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-oxo-5-(3-phenyl-1H-pyrazol-5-yl)pentanoic acid
CID 58032349
5-[3-(3-bromo-4-fluorophenyl)-1H-pyrazol-5-yl]-2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-oxopentanoic acid
CID 58032356
2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-4-oxopentanoic acid
CID 58032514
3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-methyl-2-(3-phenyl-1H-pyrazol-5-yl)propan-1-amine;4-methyl-4-(3-phenyl-1H-pyrazol-5-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one
CID 157296612
3-(4-fluorophenyl)-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole
CID 19326400
5-{3-[4-(propan-2-yl)phenyl]-1H-pyrazol-5-yl}-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 49814646
5-{3-[4-(propan-2-yl)phenyl]-1H-pyrazol-5-yl}-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 49814647

Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-oxopentanoic acid?
The IUPAC name of 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-oxopentanoic acid (CID 58032415) is 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-oxopentanoic acid.
What is the SMILES notation for 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-oxopentanoic acid?
The canonical SMILES for 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-oxopentanoic acid is Cc1ccc(-c2nc(-c3ccc(CC(CC(=O)Cc4cc(-c5ccc(F)cc5)n[nH]4)C(=O)O)cc3F)no2)cc1.
What is the InChIKey of 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-oxopentanoic acid?
The InChIKey is QJHPTGBBLMICJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N4O4/c1-17-2-5-20(6-3-17)29-33-28(36-40-29)25-11-4-18(13-26(25)32)12-21(30(38)39)14-24(37)15-23-16-27(35-34-23)19-7-9-22(31)10-8-19/h2-11,13,16,21H,12,14-15H2,1H3,(H,34,35)(H,38,39).
What are the key properties of 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-oxopentanoic acid?
2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-oxopentanoic acid has a molecular weight of 542.54 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-oxopentanoic acid is sourced from PubChem (CID 58032415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).