1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-ethoxyethoxy)benzimidazol-1-yl]phenyl]urea

C25H30N6O3 — CID 130424450

About 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-ethoxyethoxy)benzimidazol-1-yl]phenyl]urea

1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-ethoxyethoxy)benzimidazol-1-yl]phenyl]urea (PubChem CID 130424450) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-ethoxyethoxy)benzimidazol-1-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-ethoxyethoxy)benzimidazol-1-yl]phenyl]urea
• PubChem CID: 130424450
• Molecular Formula: C25H30N6O3
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.24
• IUPAC Name: 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-ethoxyethoxy)benzimidazol-1-yl]phenyl]urea
• SMILES: CCOCCOc1ccc2c(c1)ncn2-c1ccc(NC(=O)Nc2cc(C(C)(C)C)[nH]n2)cc1
• InChI: InChI=1S/C25H30N6O3/c1-5-33-12-13-34-19-10-11-21-20(14-19)26-16-31(21)18-8-6-17(7-9-18)27-24(32)28-23-15-22(29-30-23)25(2,3)4/h6-11,14-16H,5,12-13H2,1-4H3,(H3,27,28,29,30,32)
• InChIKey: HUMATPOBPPUPDE-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 106.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-ethoxyethoxy)benzimidazol-1-yl]phenyl]urea?

The IUPAC name of 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-ethoxyethoxy)benzimidazol-1-yl]phenyl]urea (CID 130424450) is 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-ethoxyethoxy)benzimidazol-1-yl]phenyl]urea.

What is the SMILES notation for 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-ethoxyethoxy)benzimidazol-1-yl]phenyl]urea?

The canonical SMILES for 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-ethoxyethoxy)benzimidazol-1-yl]phenyl]urea is CCOCCOc1ccc2c(c1)ncn2-c1ccc(NC(=O)Nc2cc(C(C)(C)C)[nH]n2)cc1.

What is the InChIKey of 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-ethoxyethoxy)benzimidazol-1-yl]phenyl]urea?

The InChIKey is HUMATPOBPPUPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-5-33-12-13-34-19-10-11-21-20(14-19)26-16-31(21)18-8-6-17(7-9-18)27-24(32)28-23-15-22(29-30-23)25(2,3)4/h6-11,14-16H,5,12-13H2,1-4H3,(H3,27,28,29,30,32).

What are the key properties of 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-ethoxyethoxy)benzimidazol-1-yl]phenyl]urea?

1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-ethoxyethoxy)benzimidazol-1-yl]phenyl]urea has a molecular weight of 462.55 g/mol, XLogP of 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-ethoxyethoxy)benzimidazol-1-yl]phenyl]urea is sourced from PubChem (CID 130424450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).