2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[4-[5-(4-methoxyphenyl)furan-2-carbonyl]piperazin-1-yl]isoindole-1,3-dione

C30H29N5O5 — CID 45224342

About 2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[4-[5-(4-methoxyphenyl)furan-2-carbonyl]piperazin-1-yl]isoindole-1,3-dione

2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[4-[5-(4-methoxyphenyl)furan-2-carbonyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 45224342) has the molecular formula C30H29N5O5 and a molecular weight of 539.59 g/mol. Its IUPAC name is 2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[4-[5-(4-methoxyphenyl)furan-2-carbonyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[4-[5-(4-methoxyphenyl)furan-2-carbonyl]piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 45224342
• Molecular Formula: C30H29N5O5
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.22
• IUPAC Name: 2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[4-[5-(4-methoxyphenyl)furan-2-carbonyl]piperazin-1-yl]isoindole-1,3-dione
• SMILES: COc1ccc(-c2ccc(C(=O)N3CCN(c4cccc5c4C(=O)N(Cc4cn(C)nc4C)C5=O)CC3)o2)cc1
• InChI: InChI=1S/C30H29N5O5/c1-19-21(17-32(2)31-19)18-35-28(36)23-5-4-6-24(27(23)30(35)38)33-13-15-34(16-14-33)29(37)26-12-11-25(40-26)20-7-9-22(39-3)10-8-20/h4-12,17H,13-16,18H2,1-3H3
• InChIKey: HATFVAWVSTTYDI-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 101.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[4-[5-(4-methoxyphenyl)furan-2-carbonyl]piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[4-[5-(4-methoxyphenyl)furan-2-carbonyl]piperazin-1-yl]isoindole-1,3-dione (CID 45224342) is 2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[4-[5-(4-methoxyphenyl)furan-2-carbonyl]piperazin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[4-[5-(4-methoxyphenyl)furan-2-carbonyl]piperazin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[4-[5-(4-methoxyphenyl)furan-2-carbonyl]piperazin-1-yl]isoindole-1,3-dione is COc1ccc(-c2ccc(C(=O)N3CCN(c4cccc5c4C(=O)N(Cc4cn(C)nc4C)C5=O)CC3)o2)cc1.

What is the InChIKey of 2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[4-[5-(4-methoxyphenyl)furan-2-carbonyl]piperazin-1-yl]isoindole-1,3-dione?

The InChIKey is HATFVAWVSTTYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O5/c1-19-21(17-32(2)31-19)18-35-28(36)23-5-4-6-24(27(23)30(35)38)33-13-15-34(16-14-33)29(37)26-12-11-25(40-26)20-7-9-22(39-3)10-8-20/h4-12,17H,13-16,18H2,1-3H3.

What are the key properties of 2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[4-[5-(4-methoxyphenyl)furan-2-carbonyl]piperazin-1-yl]isoindole-1,3-dione?

2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[4-[5-(4-methoxyphenyl)furan-2-carbonyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 539.59 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[4-[5-(4-methoxyphenyl)furan-2-carbonyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 45224342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).