[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C21H26N4O5 — CID 8643396

About [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 8643396) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 8643396
• Molecular Formula: C21H26N4O5
• Molecular Weight: 414.46 g/mol
• Exact Mass: 414.19
• IUPAC Name: [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
• SMILES: COc1ccc(C)cc1N1C[C@@H](C(=O)OCC(=O)Nc2c(C)nn(C)c2C)CC1=O
• InChI: InChI=1S/C21H26N4O5/c1-12-6-7-17(29-5)16(8-12)25-10-15(9-19(25)27)21(28)30-11-18(26)22-20-13(2)23-24(4)14(20)3/h6-8,15H,9-11H2,1-5H3,(H,22,26)/t15-/m0/s1
• InChIKey: BWAKJXFBPCQPLT-HNNXBMFYSA-N
• XLogP: 1.89
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.46
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 8643396) is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(C)cc1N1C[C@@H](C(=O)OCC(=O)Nc2c(C)nn(C)c2C)CC1=O.

What is the InChIKey of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?

The InChIKey is BWAKJXFBPCQPLT-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-12-6-7-17(29-5)16(8-12)25-10-15(9-19(25)27)21(28)30-11-18(26)22-20-13(2)23-24(4)14(20)3/h6-8,15H,9-11H2,1-5H3,(H,22,26)/t15-/m0/s1.

What are the key properties of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?

[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8643396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).