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

C31H27FN4O4 — CID 58032245

IUPAC2-[[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
SMILESCc1ccc(-c2cc(CC(=O)CC(Cc3ccc(-c4noc(-c5ccc(C)cc5)n4)c(F)c3)C(=O)O)[nH]n2)cc1
InChIInChI=1S/C31H27FN4O4/c1-18-3-8-21(9-4-18)28-17-24(34-35-28)16-25(37)15-23(31(38)39)13-20-7-12-26(27(32)14-20)29-33-30(40-36-29)22-10-5-19(2)6-11-22/h3-12,14,17,23H,13,15-16H2,1-2H3,(H,34,35)(H,38,39)
InChIKeyBXVSTVRXOMLHCP-UHFFFAOYSA-N
MW538.58 g/mol
LogP5.99
Rot. Bonds10

About 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

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 (PubChem CID 58032245) has the molecular formula C31H27FN4O4 and a molecular weight of 538.58 g/mol. Its IUPAC name is 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-5-[3-(4-methylphenyl)-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-methylphenyl)-1H-pyrazol-5-yl]-4-oxopentanoic acid
PubChem CID58032245
Molecular FormulaC31H27FN4O4
Molecular Weight538.58 g/mol
Exact Mass538.20
IUPAC Name2-[[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
SMILESCc1ccc(-c2cc(CC(=O)CC(Cc3ccc(-c4noc(-c5ccc(C)cc5)n4)c(F)c3)C(=O)O)[nH]n2)cc1
InChIInChI=1S/C31H27FN4O4/c1-18-3-8-21(9-4-18)28-17-24(34-35-28)16-25(37)15-23(31(38)39)13-20-7-12-26(27(32)14-20)29-33-30(40-36-29)22-10-5-19(2)6-11-22/h3-12,14,17,23H,13,15-16H2,1-2H3,(H,34,35)(H,38,39)
InChIKeyBXVSTVRXOMLHCP-UHFFFAOYSA-N
XLogP5.99
TPSA121.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.58
LogP ≤ 55.99
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]-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-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]-5-[3-(4-methylphenyl)-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-methylphenyl)-1H-pyrazol-5-yl]-4-oxopentanoic acid (CID 58032245) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-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-methylphenyl)-1H-pyrazol-5-yl]-4-oxopentanoic acid?
The InChIKey is BXVSTVRXOMLHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O4/c1-18-3-8-21(9-4-18)28-17-24(34-35-28)16-25(37)15-23(31(38)39)13-20-7-12-26(27(32)14-20)29-33-30(40-36-29)22-10-5-19(2)6-11-22/h3-12,14,17,23H,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-methylphenyl)-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-methylphenyl)-1H-pyrazol-5-yl]-4-oxopentanoic acid has a molecular weight of 538.58 g/mol, XLogP of 5.99, 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-methylphenyl)-1H-pyrazol-5-yl]-4-oxopentanoic acid is sourced from PubChem (CID 58032245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).