3-[3-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one

C28H23N3O4 — CID 47078670

About 3-[3-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one

3-[3-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 47078670) has the molecular formula C28H23N3O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is 3-[3-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[3-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
• PubChem CID: 47078670
• Molecular Formula: C28H23N3O4
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.17
• IUPAC Name: 3-[3-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2cccc(N3CCOC3=O)c2)cc1
• InChI: InChI=1S/C28H23N3O4/c1-34-25-13-10-20(11-14-25)27-22(19-31(29-27)23-7-3-2-4-8-23)12-15-26(32)21-6-5-9-24(18-21)30-16-17-35-28(30)33/h2-15,18-19H,16-17H2,1H3/b15-12+
• InChIKey: OJBVHOFCWSDAQR-NTCAYCPXSA-N
• XLogP: 5.40
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one?

The IUPAC name of 3-[3-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one (CID 47078670) is 3-[3-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[3-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[3-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2cccc(N3CCOC3=O)c2)cc1.

What is the InChIKey of 3-[3-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one?

The InChIKey is OJBVHOFCWSDAQR-NTCAYCPXSA-N. The full InChI is InChI=1S/C28H23N3O4/c1-34-25-13-10-20(11-14-25)27-22(19-31(29-27)23-7-3-2-4-8-23)12-15-26(32)21-6-5-9-24(18-21)30-16-17-35-28(30)33/h2-15,18-19H,16-17H2,1H3/b15-12+.

What are the key properties of 3-[3-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one?

3-[3-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 465.51 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 47078670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).