5-(4-chlorophenyl)-3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione

C29H28ClN5O4 — CID 3888158

About 5-(4-chlorophenyl)-3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione

5-(4-chlorophenyl)-3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione (PubChem CID 3888158) has the molecular formula C29H28ClN5O4 and a molecular weight of 546.03 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
• PubChem CID: 3888158
• Molecular Formula: C29H28ClN5O4
• Molecular Weight: 546.03 g/mol
• Exact Mass: 545.18
• IUPAC Name: 5-(4-chlorophenyl)-3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
• SMILES: Cc1cc(C(=O)CN2C(=O)NC(C)(c3ccc(Cl)cc3)C2=O)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
• InChI: InChI=1S/C29H28ClN5O4/c1-17-15-23(18(2)34(17)25-19(3)32(5)35(26(25)37)22-9-7-6-8-10-22)24(36)16-33-27(38)29(4,31-28(33)39)20-11-13-21(30)14-12-20/h6-15H,16H2,1-5H3,(H,31,39)
• InChIKey: HDMCQVQVDNHBBG-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 98.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.03
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?

The IUPAC name of 5-(4-chlorophenyl)-3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione (CID 3888158) is 5-(4-chlorophenyl)-3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione.

What is the SMILES notation for 5-(4-chlorophenyl)-3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?

The canonical SMILES for 5-(4-chlorophenyl)-3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione is Cc1cc(C(=O)CN2C(=O)NC(C)(c3ccc(Cl)cc3)C2=O)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O.

What is the InChIKey of 5-(4-chlorophenyl)-3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?

The InChIKey is HDMCQVQVDNHBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O4/c1-17-15-23(18(2)34(17)25-19(3)32(5)35(26(25)37)22-9-7-6-8-10-22)24(36)16-33-27(38)29(4,31-28(33)39)20-11-13-21(30)14-12-20/h6-15H,16H2,1-5H3,(H,31,39).

What are the key properties of 5-(4-chlorophenyl)-3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?

5-(4-chlorophenyl)-3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 546.03 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 3888158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).