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

C31H27FN4O5 — CID 58032514

IUPAC2-[[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
SMILESCOc1ccc(-c2cc(CC(=O)CC(Cc3ccc(-c4noc(-c5ccc(C)cc5)n4)c(F)c3)C(=O)O)[nH]n2)cc1
InChIInChI=1S/C31H27FN4O5/c1-18-3-6-21(7-4-18)30-33-29(36-41-30)26-12-5-19(14-27(26)32)13-22(31(38)39)15-24(37)16-23-17-28(35-34-23)20-8-10-25(40-2)11-9-20/h3-12,14,17,22H,13,15-16H2,1-2H3,(H,34,35)(H,38,39)
InChIKeyBUIFKZWOOMMXOB-UHFFFAOYSA-N
MW554.58 g/mol
LogP5.70
Rot. Bonds11

About 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

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 (PubChem CID 58032514) has the molecular formula C31H27FN4O5 and a molecular weight of 554.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID58032514
Molecular FormulaC31H27FN4O5
Molecular Weight554.58 g/mol
Exact Mass554.20
IUPAC Name2-[[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
SMILESCOc1ccc(-c2cc(CC(=O)CC(Cc3ccc(-c4noc(-c5ccc(C)cc5)n4)c(F)c3)C(=O)O)[nH]n2)cc1
InChIInChI=1S/C31H27FN4O5/c1-18-3-6-21(7-4-18)30-33-29(36-41-30)26-12-5-19(14-27(26)32)13-22(31(38)39)15-24(37)16-23-17-28(35-34-23)20-8-10-25(40-2)11-9-20/h3-12,14,17,22H,13,15-16H2,1-2H3,(H,34,35)(H,38,39)
InChIKeyBUIFKZWOOMMXOB-UHFFFAOYSA-N
XLogP5.70
TPSA131.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.58
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

5-[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 16025918
5-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 16025912
3-[4-(4-fluorophenoxy)phenyl]-5-(5-propan-2-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole
CID 118730618
5-[3-(2,5-dimethylphenyl)-1H-pyrazol-5-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 27375610
5-[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 42585037
3-(4-methoxyphenyl)-5-(3-phenyl-1H-pyrazol-5-yl)-1,2,4-oxadiazole
CID 42585243
5-[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole
CID 18591766
5-(3-(3-methoxyphenyl)-1H-pyrazol-5-yl)-3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazole
CID 53022166
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
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

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-methoxyphenyl)-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-methoxyphenyl)-1H-pyrazol-5-yl]-4-oxopentanoic acid (CID 58032514) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2cc(CC(=O)CC(Cc3ccc(-c4noc(-c5ccc(C)cc5)n4)c(F)c3)C(=O)O)[nH]n2)cc1.
What is the InChIKey of 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?
The InChIKey is BUIFKZWOOMMXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O5/c1-18-3-6-21(7-4-18)30-33-29(36-41-30)26-12-5-19(14-27(26)32)13-22(31(38)39)15-24(37)16-23-17-28(35-34-23)20-8-10-25(40-2)11-9-20/h3-12,14,17,22H,13,15-16H2,1-2H3,(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-methoxyphenyl)-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-methoxyphenyl)-1H-pyrazol-5-yl]-4-oxopentanoic acid has a molecular weight of 554.58 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 7 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-methoxyphenyl)-1H-pyrazol-5-yl]-4-oxopentanoic acid is sourced from PubChem (CID 58032514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).