[4-[3-acetyl-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate

C28H24N4O4 — CID 139220589

IUPAC[4-[3-acetyl-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2=NN(C(C)=O)C(c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)O2)cc1
InChIInChI=1S/C28H24N4O4/c1-18-9-11-21(12-10-18)26-25(17-31(29-26)23-7-5-4-6-8-23)28-32(19(2)33)30-27(36-28)22-13-15-24(16-14-22)35-20(3)34/h4-17,28H,1-3H3
InChIKeyNDUVIRHRVHSDSI-UHFFFAOYSA-N
MW480.52 g/mol
LogP5.01
Rot. Bonds5

About [4-[3-acetyl-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate

[4-[3-acetyl-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate (PubChem CID 139220589) has the molecular formula C28H24N4O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is [4-[3-acetyl-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-acetyl-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate
PubChem CID139220589
Molecular FormulaC28H24N4O4
Molecular Weight480.52 g/mol
Exact Mass480.18
IUPAC Name[4-[3-acetyl-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2=NN(C(C)=O)C(c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)O2)cc1
InChIInChI=1S/C28H24N4O4/c1-18-9-11-21(12-10-18)26-25(17-31(29-26)23-7-5-4-6-8-23)28-32(19(2)33)30-27(36-28)22-13-15-24(16-14-22)35-20(3)34/h4-17,28H,1-3H3
InChIKeyNDUVIRHRVHSDSI-UHFFFAOYSA-N
XLogP5.01
TPSA86.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 6976236
1-[2-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 10907559
1-[(2R)-2-(4-methylphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53465288
1-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 3653282
[4-[(2S)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate
CID 95053156
[2-[(2R)-3-acetyl-5-(4-fluorophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 850776
[4-(3-acetyl-5-pyridin-4-yl-2H-1,3,4-oxadiazol-2-yl)phenyl] acetate
CID 71525299
1-[2-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53019708
1-[(3S)-5-(4-methylphenyl)-3-(1-phenyl-3-thiophen-3-ylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 95277385
[2-[3-acetyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-methoxyphenyl] acetate
CID 46352200
1-[5-(4-fluorophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 71600723
1-[(2R)-2-naphthalen-2-yl-5-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92712559

Frequently Asked Questions

What is the IUPAC name of [4-[3-acetyl-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate?
The IUPAC name of [4-[3-acetyl-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate (CID 139220589) is [4-[3-acetyl-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate.
What is the SMILES notation for [4-[3-acetyl-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate?
The canonical SMILES for [4-[3-acetyl-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate is CC(=O)Oc1ccc(C2=NN(C(C)=O)C(c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)O2)cc1.
What is the InChIKey of [4-[3-acetyl-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate?
The InChIKey is NDUVIRHRVHSDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4/c1-18-9-11-21(12-10-18)26-25(17-31(29-26)23-7-5-4-6-8-23)28-32(19(2)33)30-27(36-28)22-13-15-24(16-14-22)35-20(3)34/h4-17,28H,1-3H3.
What are the key properties of [4-[3-acetyl-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate?
[4-[3-acetyl-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate has a molecular weight of 480.52 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-acetyl-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate is sourced from PubChem (CID 139220589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).