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

C28H26N6O4 — CID 18449843

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

1-[3-tert-butyl-1-[3-[(2,4,5-trioxoimidazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea (PubChem CID 18449843) has the molecular formula C28H26N6O4 and a molecular weight of 510.55 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-[(2,4,5-trioxoimidazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[3-[(2,4,5-trioxoimidazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
• PubChem CID: 18449843
• Molecular Formula: C28H26N6O4
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.20
• IUPAC Name: 1-[3-tert-butyl-1-[3-[(2,4,5-trioxoimidazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(CN3C(=O)NC(=O)C3=O)c2)n1
• InChI: InChI=1S/C28H26N6O4/c1-28(2,3)22-15-23(30-26(37)29-21-13-7-10-18-9-4-5-12-20(18)21)34(32-22)19-11-6-8-17(14-19)16-33-25(36)24(35)31-27(33)38/h4-15H,16H2,1-3H3,(H2,29,30,37)(H,31,35,38)
• InChIKey: DSQUWMFQCYTRQY-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 125.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	4.55
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-naphthalen-1-ylurea?

The IUPAC name of 1-[3-tert-butyl-1-[3-[(2,4,5-trioxoimidazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea (CID 18449843) is 1-[3-tert-butyl-1-[3-[(2,4,5-trioxoimidazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea.

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

The canonical SMILES for 1-[3-tert-butyl-1-[3-[(2,4,5-trioxoimidazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea is CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)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-naphthalen-1-ylurea?

The InChIKey is DSQUWMFQCYTRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O4/c1-28(2,3)22-15-23(30-26(37)29-21-13-7-10-18-9-4-5-12-20(18)21)34(32-22)19-11-6-8-17(14-19)16-33-25(36)24(35)31-27(33)38/h4-15H,16H2,1-3H3,(H2,29,30,37)(H,31,35,38).

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

1-[3-tert-butyl-1-[3-[(2,4,5-trioxoimidazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea has a molecular weight of 510.55 g/mol, XLogP of 4.55, 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-naphthalen-1-ylurea is sourced from PubChem (CID 18449843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).