3-(3-chlorophenyl)-1-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea

C25H26ClN5O3 — CID 98219893

About 3-(3-chlorophenyl)-1-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea

3-(3-chlorophenyl)-1-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea (PubChem CID 98219893) has the molecular formula C25H26ClN5O3 and a molecular weight of 479.97 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-1-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
• PubChem CID: 98219893
• Molecular Formula: C25H26ClN5O3
• Molecular Weight: 479.97 g/mol
• Exact Mass: 479.17
• IUPAC Name: 3-(3-chlorophenyl)-1-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
• SMILES: Cc1cccc(N2C(=O)C[C@@H](N(Cc3c(C)nn(C)c3C)C(=O)Nc3cccc(Cl)c3)C2=O)c1
• InChI: InChI=1S/C25H26ClN5O3/c1-15-7-5-10-20(11-15)31-23(32)13-22(24(31)33)30(14-21-16(2)28-29(4)17(21)3)25(34)27-19-9-6-8-18(26)12-19/h5-12,22H,13-14H2,1-4H3,(H,27,34)/t22-/m1/s1
• InChIKey: JUEJUAPDPJVHCH-JOCHJYFZSA-N
• XLogP: 4.36
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.97
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?

The IUPAC name of 3-(3-chlorophenyl)-1-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea (CID 98219893) is 3-(3-chlorophenyl)-1-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea.

What is the SMILES notation for 3-(3-chlorophenyl)-1-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?

The canonical SMILES for 3-(3-chlorophenyl)-1-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea is Cc1cccc(N2C(=O)C[C@@H](N(Cc3c(C)nn(C)c3C)C(=O)Nc3cccc(Cl)c3)C2=O)c1.

What is the InChIKey of 3-(3-chlorophenyl)-1-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?

The InChIKey is JUEJUAPDPJVHCH-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H26ClN5O3/c1-15-7-5-10-20(11-15)31-23(32)13-22(24(31)33)30(14-21-16(2)28-29(4)17(21)3)25(34)27-19-9-6-8-18(26)12-19/h5-12,22H,13-14H2,1-4H3,(H,27,34)/t22-/m1/s1.

What are the key properties of 3-(3-chlorophenyl)-1-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?

3-(3-chlorophenyl)-1-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea has a molecular weight of 479.97 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-1-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 98219893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).