1-[3-tert-butyl-1-[3-[(2,4,5-trioxoimidazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea

C24H22Cl2N6O4 — CID 11720684

About 1-[3-tert-butyl-1-[3-[(2,4,5-trioxoimidazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea

1-[3-tert-butyl-1-[3-[(2,4,5-trioxoimidazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea (PubChem CID 11720684) has the molecular formula C24H22Cl2N6O4 and a molecular weight of 529.38 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-[(2,4,5-trioxoimidazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[3-[(2,4,5-trioxoimidazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
• PubChem CID: 11720684
• Molecular Formula: C24H22Cl2N6O4
• Molecular Weight: 529.38 g/mol
• Exact Mass: 528.11
• IUPAC Name: 1-[3-tert-butyl-1-[3-[(2,4,5-trioxoimidazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2cccc(CN3C(=O)NC(=O)C3=O)c2)n1
• InChI: InChI=1S/C24H22Cl2N6O4/c1-24(2,3)17-11-18(28-22(35)27-16-9-5-8-15(25)19(16)26)32(30-17)14-7-4-6-13(10-14)12-31-21(34)20(33)29-23(31)36/h4-11H,12H2,1-3H3,(H2,27,28,35)(H,29,33,36)
• InChIKey: QZZSUJCJODGEQB-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 125.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.38
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[3-[(2,4,5-trioxoimidazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea?

The IUPAC name of 1-[3-tert-butyl-1-[3-[(2,4,5-trioxoimidazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea (CID 11720684) is 1-[3-tert-butyl-1-[3-[(2,4,5-trioxoimidazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea.

What is the SMILES notation for 1-[3-tert-butyl-1-[3-[(2,4,5-trioxoimidazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea?

The canonical SMILES for 1-[3-tert-butyl-1-[3-[(2,4,5-trioxoimidazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2cccc(CN3C(=O)NC(=O)C3=O)c2)n1.

What is the InChIKey of 1-[3-tert-butyl-1-[3-[(2,4,5-trioxoimidazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea?

The InChIKey is QZZSUJCJODGEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N6O4/c1-24(2,3)17-11-18(28-22(35)27-16-9-5-8-15(25)19(16)26)32(30-17)14-7-4-6-13(10-14)12-31-21(34)20(33)29-23(31)36/h4-11H,12H2,1-3H3,(H2,27,28,35)(H,29,33,36).

What are the key properties of 1-[3-tert-butyl-1-[3-[(2,4,5-trioxoimidazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea?

1-[3-tert-butyl-1-[3-[(2,4,5-trioxoimidazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea has a molecular weight of 529.38 g/mol, XLogP of 4.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[3-[(2,4,5-trioxoimidazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea is sourced from PubChem (CID 11720684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).