[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetate

C32H31N5O6 — CID 98416257

About [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetate

[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetate (PubChem CID 98416257) has the molecular formula C32H31N5O6 and a molecular weight of 581.63 g/mol. Its IUPAC name is [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetate.

Molecular Properties

• Compound Name: [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetate
• PubChem CID: 98416257
• Molecular Formula: C32H31N5O6
• Molecular Weight: 581.63 g/mol
• Exact Mass: 581.23
• IUPAC Name: [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetate
• SMILES: Cc1cc(C(=O)COC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
• InChI: InChI=1S/C32H31N5O6/c1-19-16-24(20(2)36(19)28-21(3)34(4)37(29(28)40)23-11-6-5-7-12-23)26(38)18-43-27(39)17-35-30(41)32(33-31(35)42)15-14-22-10-8-9-13-25(22)32/h5-13,16H,14-15,17-18H2,1-4H3,(H,33,42)/t32-/m0/s1
• InChIKey: ARSWFJPFAIHBKO-YTTGMZPUSA-N
• XLogP: 3.01
• TPSA: 124.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetate?

The IUPAC name of [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetate (CID 98416257) is [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetate.

What is the SMILES notation for [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetate?

The canonical SMILES for [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetate is Cc1cc(C(=O)COC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O.

What is the InChIKey of [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetate?

The InChIKey is ARSWFJPFAIHBKO-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H31N5O6/c1-19-16-24(20(2)36(19)28-21(3)34(4)37(29(28)40)23-11-6-5-7-12-23)26(38)18-43-27(39)17-35-30(41)32(33-31(35)42)15-14-22-10-8-9-13-25(22)32/h5-13,16H,14-15,17-18H2,1-4H3,(H,33,42)/t32-/m0/s1.

What are the key properties of [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetate?

[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetate has a molecular weight of 581.63 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetate is sourced from PubChem (CID 98416257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).