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

C30H25FN4O4 — CID 58032349

IUPAC2-[[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
SMILESCc1ccc(-c2nc(-c3ccc(CC(CC(=O)Cc4cc(-c5ccccc5)n[nH]4)C(=O)O)cc3F)no2)cc1
InChIInChI=1S/C30H25FN4O4/c1-18-7-10-21(11-8-18)29-32-28(35-39-29)25-12-9-19(14-26(25)31)13-22(30(37)38)15-24(36)16-23-17-27(34-33-23)20-5-3-2-4-6-20/h2-12,14,17,22H,13,15-16H2,1H3,(H,33,34)(H,37,38)
InChIKeyZUEQBSGWXCYCAK-UHFFFAOYSA-N
MW524.55 g/mol
LogP5.69
Rot. Bonds10

About 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

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 (PubChem CID 58032349) has the molecular formula C30H25FN4O4 and a molecular weight of 524.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID58032349
Molecular FormulaC30H25FN4O4
Molecular Weight524.55 g/mol
Exact Mass524.19
IUPAC Name2-[[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
SMILESCc1ccc(-c2nc(-c3ccc(CC(CC(=O)Cc4cc(-c5ccccc5)n[nH]4)C(=O)O)cc3F)no2)cc1
InChIInChI=1S/C30H25FN4O4/c1-18-7-10-21(11-8-18)29-32-28(35-39-29)25-12-9-19(14-26(25)31)13-22(30(37)38)15-24(36)16-23-17-27(34-33-23)20-5-3-2-4-6-20/h2-12,14,17,22H,13,15-16H2,1H3,(H,33,34)(H,37,38)
InChIKeyZUEQBSGWXCYCAK-UHFFFAOYSA-N
XLogP5.69
TPSA121.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-phenyl-1,2,4-oxadiazole
CID 16025885
5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 16025905
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-phenyl-1H-pyrazol-5-yl)-1,2,4-oxadiazole
CID 42585239
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
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-fluorophenyl)-1H-pyrazol-5-yl]-4-oxopentanoic acid
CID 58032415
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
[2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[(5-phenyl-1H-pyrazol-3-yl)carbamoylamino]ethyl] formate
CID 58032550
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2nc(-c3ccc(CC(CC(=O)Cc4cc(-c5ccccc5)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]-4-oxo-5-(3-phenyl-1H-pyrazol-5-yl)pentanoic acid?
The InChIKey is ZUEQBSGWXCYCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4O4/c1-18-7-10-21(11-8-18)29-32-28(35-39-29)25-12-9-19(14-26(25)31)13-22(30(37)38)15-24(36)16-23-17-27(34-33-23)20-5-3-2-4-6-20/h2-12,14,17,22H,13,15-16H2,1H3,(H,33,34)(H,37,38).
What are the key properties of 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?
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 has a molecular weight of 524.55 g/mol, XLogP of 5.69, 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]-4-oxo-5-(3-phenyl-1H-pyrazol-5-yl)pentanoic acid is sourced from PubChem (CID 58032349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).