4-[2-[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-1,2-dihydropyrazol-3-one;formic acid

C20H24N4O5 — CID 171329972

About 4-[2-[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-1,2-dihydropyrazol-3-one;formic acid

4-[2-[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-1,2-dihydropyrazol-3-one;formic acid (PubChem CID 171329972) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is 4-[2-[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-1,2-dihydropyrazol-3-one;formic acid.

Molecular Properties

• Compound Name: 4-[2-[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-1,2-dihydropyrazol-3-one;formic acid
• PubChem CID: 171329972
• Molecular Formula: C20H24N4O5
• Molecular Weight: 400.44 g/mol
• Exact Mass: 400.17
• IUPAC Name: 4-[2-[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-1,2-dihydropyrazol-3-one;formic acid
• SMILES: CC(=O)N1C[C@H]2CN(C(=O)Cc3c[nH][nH]c3=O)C[C@H]2[C@@H]1c1ccccc1.O=CO
• InChI: InChI=1S/C19H22N4O3.CH2O2/c1-12(24)23-10-15-9-22(17(25)7-14-8-20-21-19(14)26)11-16(15)18(23)13-5-3-2-4-6-13;2-1-3/h2-6,8,15-16,18H,7,9-11H2,1H3,(H2,20,21,26);1H,(H,2,3)/t15-,16-,18+;/m1./s1
• InChIKey: WMZJKIRJUKECOU-DYYUINESSA-N
• XLogP: 0.62
• TPSA: 126.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.44
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-1,2-dihydropyrazol-3-one;formic acid?

The IUPAC name of 4-[2-[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-1,2-dihydropyrazol-3-one;formic acid (CID 171329972) is 4-[2-[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-1,2-dihydropyrazol-3-one;formic acid.

What is the SMILES notation for 4-[2-[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-1,2-dihydropyrazol-3-one;formic acid?

The canonical SMILES for 4-[2-[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-1,2-dihydropyrazol-3-one;formic acid is CC(=O)N1C[C@H]2CN(C(=O)Cc3c[nH][nH]c3=O)C[C@H]2[C@@H]1c1ccccc1.O=CO.

What is the InChIKey of 4-[2-[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-1,2-dihydropyrazol-3-one;formic acid?

The InChIKey is WMZJKIRJUKECOU-DYYUINESSA-N. The full InChI is InChI=1S/C19H22N4O3.CH2O2/c1-12(24)23-10-15-9-22(17(25)7-14-8-20-21-19(14)26)11-16(15)18(23)13-5-3-2-4-6-13;2-1-3/h2-6,8,15-16,18H,7,9-11H2,1H3,(H2,20,21,26);1H,(H,2,3)/t15-,16-,18+;/m1./s1.

What are the key properties of 4-[2-[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-1,2-dihydropyrazol-3-one;formic acid?

4-[2-[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-1,2-dihydropyrazol-3-one;formic acid has a molecular weight of 400.44 g/mol, XLogP of 0.62, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-1,2-dihydropyrazol-3-one;formic acid is sourced from PubChem (CID 171329972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).