1-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyrrolidine-2,5-dione

C22H21N3O4 — CID 7819835

About 1-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyrrolidine-2,5-dione

1-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyrrolidine-2,5-dione (PubChem CID 7819835) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyrrolidine-2,5-dione
• PubChem CID: 7819835
• Molecular Formula: C22H21N3O4
• Molecular Weight: 391.43 g/mol
• Exact Mass: 391.15
• IUPAC Name: 1-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyrrolidine-2,5-dione
• SMILES: COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2C(=O)CCC2=O)cc1
• InChI: InChI=1S/C22H21N3O4/c1-29-17-9-7-16(8-10-17)19-13-18(15-5-3-2-4-6-15)23-25(19)22(28)14-24-20(26)11-12-21(24)27/h2-10,19H,11-14H2,1H3/t19-/m0/s1
• InChIKey: ZNKSICVYKHEEMP-IBGZPJMESA-N
• XLogP: 2.52
• TPSA: 79.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.43
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyrrolidine-2,5-dione (CID 7819835) is 1-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyrrolidine-2,5-dione is COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2C(=O)CCC2=O)cc1.

What is the InChIKey of 1-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyrrolidine-2,5-dione?

The InChIKey is ZNKSICVYKHEEMP-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21N3O4/c1-29-17-9-7-16(8-10-17)19-13-18(15-5-3-2-4-6-15)23-25(19)22(28)14-24-20(26)11-12-21(24)27/h2-10,19H,11-14H2,1H3/t19-/m0/s1.

What are the key properties of 1-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyrrolidine-2,5-dione?

1-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyrrolidine-2,5-dione has a molecular weight of 391.43 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 7819835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).