1-[3-tert-butyl-1-[3-(2-methoxyethylsulfamoyl)phenyl]pyrazol-5-yl]-3-(2-pyridin-3-yloxyphenyl)urea

C28H32N6O5S — CID 67319044

About 1-[3-tert-butyl-1-[3-(2-methoxyethylsulfamoyl)phenyl]pyrazol-5-yl]-3-(2-pyridin-3-yloxyphenyl)urea

1-[3-tert-butyl-1-[3-(2-methoxyethylsulfamoyl)phenyl]pyrazol-5-yl]-3-(2-pyridin-3-yloxyphenyl)urea (PubChem CID 67319044) has the molecular formula C28H32N6O5S and a molecular weight of 564.67 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-(2-methoxyethylsulfamoyl)phenyl]pyrazol-5-yl]-3-(2-pyridin-3-yloxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[3-(2-methoxyethylsulfamoyl)phenyl]pyrazol-5-yl]-3-(2-pyridin-3-yloxyphenyl)urea
• PubChem CID: 67319044
• Molecular Formula: C28H32N6O5S
• Molecular Weight: 564.67 g/mol
• Exact Mass: 564.22
• IUPAC Name: 1-[3-tert-butyl-1-[3-(2-methoxyethylsulfamoyl)phenyl]pyrazol-5-yl]-3-(2-pyridin-3-yloxyphenyl)urea
• SMILES: COCCNS(=O)(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2Oc2cccnc2)c1
• InChI: InChI=1S/C28H32N6O5S/c1-28(2,3)25-18-26(34(33-25)20-9-7-11-22(17-20)40(36,37)30-15-16-38-4)32-27(35)31-23-12-5-6-13-24(23)39-21-10-8-14-29-19-21/h5-14,17-19,30H,15-16H2,1-4H3,(H2,31,32,35)
• InChIKey: ZCYOPUNTZBMGRK-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 136.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.67
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[3-(2-methoxyethylsulfamoyl)phenyl]pyrazol-5-yl]-3-(2-pyridin-3-yloxyphenyl)urea?

The IUPAC name of 1-[3-tert-butyl-1-[3-(2-methoxyethylsulfamoyl)phenyl]pyrazol-5-yl]-3-(2-pyridin-3-yloxyphenyl)urea (CID 67319044) is 1-[3-tert-butyl-1-[3-(2-methoxyethylsulfamoyl)phenyl]pyrazol-5-yl]-3-(2-pyridin-3-yloxyphenyl)urea.

What is the SMILES notation for 1-[3-tert-butyl-1-[3-(2-methoxyethylsulfamoyl)phenyl]pyrazol-5-yl]-3-(2-pyridin-3-yloxyphenyl)urea?

The canonical SMILES for 1-[3-tert-butyl-1-[3-(2-methoxyethylsulfamoyl)phenyl]pyrazol-5-yl]-3-(2-pyridin-3-yloxyphenyl)urea is COCCNS(=O)(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2Oc2cccnc2)c1.

What is the InChIKey of 1-[3-tert-butyl-1-[3-(2-methoxyethylsulfamoyl)phenyl]pyrazol-5-yl]-3-(2-pyridin-3-yloxyphenyl)urea?

The InChIKey is ZCYOPUNTZBMGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O5S/c1-28(2,3)25-18-26(34(33-25)20-9-7-11-22(17-20)40(36,37)30-15-16-38-4)32-27(35)31-23-12-5-6-13-24(23)39-21-10-8-14-29-19-21/h5-14,17-19,30H,15-16H2,1-4H3,(H2,31,32,35).

What are the key properties of 1-[3-tert-butyl-1-[3-(2-methoxyethylsulfamoyl)phenyl]pyrazol-5-yl]-3-(2-pyridin-3-yloxyphenyl)urea?

1-[3-tert-butyl-1-[3-(2-methoxyethylsulfamoyl)phenyl]pyrazol-5-yl]-3-(2-pyridin-3-yloxyphenyl)urea has a molecular weight of 564.67 g/mol, XLogP of 4.93, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[3-(2-methoxyethylsulfamoyl)phenyl]pyrazol-5-yl]-3-(2-pyridin-3-yloxyphenyl)urea is sourced from PubChem (CID 67319044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).