1-[4-[5-(3-chloro-4-methoxyphenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]phenyl]-1-hydroxyurea

C23H20ClN5O5S — CID 22505133

About 1-[4-[5-(3-chloro-4-methoxyphenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]phenyl]-1-hydroxyurea

1-[4-[5-(3-chloro-4-methoxyphenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]phenyl]-1-hydroxyurea (PubChem CID 22505133) has the molecular formula C23H20ClN5O5S and a molecular weight of 513.96 g/mol. Its IUPAC name is 1-[4-[5-(3-chloro-4-methoxyphenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]phenyl]-1-hydroxyurea.

Molecular Properties

• Compound Name: 1-[4-[5-(3-chloro-4-methoxyphenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]phenyl]-1-hydroxyurea
• PubChem CID: 22505133
• Molecular Formula: C23H20ClN5O5S
• Molecular Weight: 513.96 g/mol
• Exact Mass: 513.09
• IUPAC Name: 1-[4-[5-(3-chloro-4-methoxyphenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]phenyl]-1-hydroxyurea
• SMILES: COc1ccc(-c2cc(-c3ccc(N(O)C(N)=O)cc3)nn2-c2ccccc2S(N)(=O)=O)cc1Cl
• InChI: InChI=1S/C23H20ClN5O5S/c1-34-21-11-8-15(12-17(21)24)20-13-18(14-6-9-16(10-7-14)29(31)23(25)30)27-28(20)19-4-2-3-5-22(19)35(26,32)33/h2-13,31H,1H3,(H2,25,30)(H2,26,32,33)
• InChIKey: CCSCVMZLLPPMJJ-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 153.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.96
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3-chloro-4-methoxyphenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]phenyl]-1-hydroxyurea?

The IUPAC name of 1-[4-[5-(3-chloro-4-methoxyphenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]phenyl]-1-hydroxyurea (CID 22505133) is 1-[4-[5-(3-chloro-4-methoxyphenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]phenyl]-1-hydroxyurea.

What is the SMILES notation for 1-[4-[5-(3-chloro-4-methoxyphenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]phenyl]-1-hydroxyurea?

The canonical SMILES for 1-[4-[5-(3-chloro-4-methoxyphenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]phenyl]-1-hydroxyurea is COc1ccc(-c2cc(-c3ccc(N(O)C(N)=O)cc3)nn2-c2ccccc2S(N)(=O)=O)cc1Cl.

What is the InChIKey of 1-[4-[5-(3-chloro-4-methoxyphenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]phenyl]-1-hydroxyurea?

The InChIKey is CCSCVMZLLPPMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O5S/c1-34-21-11-8-15(12-17(21)24)20-13-18(14-6-9-16(10-7-14)29(31)23(25)30)27-28(20)19-4-2-3-5-22(19)35(26,32)33/h2-13,31H,1H3,(H2,25,30)(H2,26,32,33).

What are the key properties of 1-[4-[5-(3-chloro-4-methoxyphenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]phenyl]-1-hydroxyurea?

1-[4-[5-(3-chloro-4-methoxyphenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]phenyl]-1-hydroxyurea has a molecular weight of 513.96 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-(3-chloro-4-methoxyphenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]phenyl]-1-hydroxyurea is sourced from PubChem (CID 22505133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).