1-(1,3-benzodioxol-5-yl)-3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(2-methylpiperidin-1-yl)pyrrole-2,5-dione

C27H25ClN4O5 — CID 83275914

About 1-(1,3-benzodioxol-5-yl)-3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(2-methylpiperidin-1-yl)pyrrole-2,5-dione

1-(1,3-benzodioxol-5-yl)-3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(2-methylpiperidin-1-yl)pyrrole-2,5-dione (PubChem CID 83275914) has the molecular formula C27H25ClN4O5 and a molecular weight of 520.97 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(2-methylpiperidin-1-yl)pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(2-methylpiperidin-1-yl)pyrrole-2,5-dione
• PubChem CID: 83275914
• Molecular Formula: C27H25ClN4O5
• Molecular Weight: 520.97 g/mol
• Exact Mass: 520.15
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(2-methylpiperidin-1-yl)pyrrole-2,5-dione
• SMILES: Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C1=C(N2CCCCC2C)C(=O)N(c2ccc3c(c2)OCO3)C1=O
• InChI: InChI=1S/C27H25ClN4O5/c1-15-6-3-4-11-30(15)24-23(22-16(2)29-32(26(22)34)19-8-5-7-17(28)12-19)25(33)31(27(24)35)18-9-10-20-21(13-18)37-14-36-20/h5,7-10,12-13,15,29H,3-4,6,11,14H2,1-2H3
• InChIKey: HYMOENZMGCNXHU-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 96.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.97
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(2-methylpiperidin-1-yl)pyrrole-2,5-dione?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(2-methylpiperidin-1-yl)pyrrole-2,5-dione (CID 83275914) is 1-(1,3-benzodioxol-5-yl)-3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(2-methylpiperidin-1-yl)pyrrole-2,5-dione.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(2-methylpiperidin-1-yl)pyrrole-2,5-dione?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(2-methylpiperidin-1-yl)pyrrole-2,5-dione is Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C1=C(N2CCCCC2C)C(=O)N(c2ccc3c(c2)OCO3)C1=O.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(2-methylpiperidin-1-yl)pyrrole-2,5-dione?

The InChIKey is HYMOENZMGCNXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O5/c1-15-6-3-4-11-30(15)24-23(22-16(2)29-32(26(22)34)19-8-5-7-17(28)12-19)25(33)31(27(24)35)18-9-10-20-21(13-18)37-14-36-20/h5,7-10,12-13,15,29H,3-4,6,11,14H2,1-2H3.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(2-methylpiperidin-1-yl)pyrrole-2,5-dione?

1-(1,3-benzodioxol-5-yl)-3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(2-methylpiperidin-1-yl)pyrrole-2,5-dione has a molecular weight of 520.97 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(2-methylpiperidin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 83275914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).