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

C30H23BrF2N4O4 — CID 58032356

IUPAC5-[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
SMILESCc1ccc(-c2nc(-c3ccc(CC(CC(=O)Cc4cc(-c5ccc(F)c(Br)c5)n[nH]4)C(=O)O)cc3F)no2)cc1
InChIInChI=1S/C30H23BrF2N4O4/c1-16-2-5-18(6-3-16)29-34-28(37-41-29)23-8-4-17(11-26(23)33)10-20(30(39)40)12-22(38)14-21-15-27(36-35-21)19-7-9-25(32)24(31)13-19/h2-9,11,13,15,20H,10,12,14H2,1H3,(H,35,36)(H,39,40)
InChIKeyIDCJGJGACAPASA-UHFFFAOYSA-N
MW621.44 g/mol
LogP6.59
Rot. Bonds10

About 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

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 (PubChem CID 58032356) has the molecular formula C30H23BrF2N4O4 and a molecular weight of 621.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID58032356
Molecular FormulaC30H23BrF2N4O4
Molecular Weight621.44 g/mol
Exact Mass620.09
IUPAC Name5-[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
SMILESCc1ccc(-c2nc(-c3ccc(CC(CC(=O)Cc4cc(-c5ccc(F)c(Br)c5)n[nH]4)C(=O)O)cc3F)no2)cc1
InChIInChI=1S/C30H23BrF2N4O4/c1-16-2-5-18(6-3-16)29-34-28(37-41-29)23-8-4-17(11-26(23)33)10-20(30(39)40)12-22(38)14-21-15-27(36-35-21)19-7-9-25(32)24(31)13-19/h2-9,11,13,15,20H,10,12,14H2,1H3,(H,35,36)(H,39,40)
InChIKeyIDCJGJGACAPASA-UHFFFAOYSA-N
XLogP6.59
TPSA121.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.44
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

5-[3-(3-bromophenyl)-1H-pyrazol-5-yl]-3-(3-fluorophenyl)-1,2,4-oxadiazole
CID 53007393
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]methyl]-4-oxo-5-(3-phenyl-1H-pyrazol-5-yl)pentanoic acid
CID 58032349
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
5-[3-(3-bromophenyl)-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 53022169

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2nc(-c3ccc(CC(CC(=O)Cc4cc(-c5ccc(F)c(Br)c5)n[nH]4)C(=O)O)cc3F)no2)cc1.
What is the InChIKey of 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?
The InChIKey is IDCJGJGACAPASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23BrF2N4O4/c1-16-2-5-18(6-3-16)29-34-28(37-41-29)23-8-4-17(11-26(23)33)10-20(30(39)40)12-22(38)14-21-15-27(36-35-21)19-7-9-25(32)24(31)13-19/h2-9,11,13,15,20H,10,12,14H2,1H3,(H,35,36)(H,39,40).
What are the key properties of 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?
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 has a molecular weight of 621.44 g/mol, XLogP of 6.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58032356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).