bis[(4-bromophenyl)-[[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]methoxy]-oxophosphanium

C46H34Br2Cl2N8O9PS2+ — CID 175023474

About bis[(4-bromophenyl)-[[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]methoxy]-oxophosphanium

bis[(4-bromophenyl)-[[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]methoxy]-oxophosphanium (PubChem CID 175023474) has the molecular formula C46H34Br2Cl2N8O9PS2+ and a molecular weight of 1168.65 g/mol. Its IUPAC name is bis[(4-bromophenyl)-[[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]methoxy]-oxophosphanium.

Molecular Properties

• Compound Name: bis[(4-bromophenyl)-[[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]methoxy]-oxophosphanium
• PubChem CID: 175023474
• Molecular Formula: C46H34Br2Cl2N8O9PS2+
• Molecular Weight: 1168.65 g/mol
• Exact Mass: 1164.94
• IUPAC Name: bis[(4-bromophenyl)-[[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]methoxy]-oxophosphanium
• SMILES: NS(=O)(=O)c1ccc(-n2nc(C(=O)NC(O[P+](=O)OC(NC(=O)c3cc(-c4ccc(Cl)cc4)n(-c4ccc(S(N)(=O)=O)cc4)n3)c3ccc(Br)cc3)c3ccc(Br)cc3)cc2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C46H33Br2Cl2N8O9PS2/c47-31-9-1-29(2-10-31)45(53-43(59)39-25-41(27-5-13-33(49)14-6-27)57(55-39)35-17-21-37(22-18-35)69(51,62)63)66-68(61)67-46(30-3-11-32(48)12-4-30)54-44(60)40-26-42(28-7-15-34(50)16-8-28)58(56-40)36-19-23-38(24-20-36)70(52,64)65/h1-26,45-46H,(H5-,51,52,53,54,59,60,62,63,64,65)/p+1
• InChIKey: URBBECVPURHJSA-UHFFFAOYSA-O
• XLogP: 9.77
• TPSA: 249.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.65
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[(4-bromophenyl)-[[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]methoxy]-oxophosphanium?

The IUPAC name of bis[(4-bromophenyl)-[[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]methoxy]-oxophosphanium (CID 175023474) is bis[(4-bromophenyl)-[[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]methoxy]-oxophosphanium.

What is the SMILES notation for bis[(4-bromophenyl)-[[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]methoxy]-oxophosphanium?

The canonical SMILES for bis[(4-bromophenyl)-[[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]methoxy]-oxophosphanium is NS(=O)(=O)c1ccc(-n2nc(C(=O)NC(O[P+](=O)OC(NC(=O)c3cc(-c4ccc(Cl)cc4)n(-c4ccc(S(N)(=O)=O)cc4)n3)c3ccc(Br)cc3)c3ccc(Br)cc3)cc2-c2ccc(Cl)cc2)cc1.

What is the InChIKey of bis[(4-bromophenyl)-[[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]methoxy]-oxophosphanium?

The InChIKey is URBBECVPURHJSA-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H33Br2Cl2N8O9PS2/c47-31-9-1-29(2-10-31)45(53-43(59)39-25-41(27-5-13-33(49)14-6-27)57(55-39)35-17-21-37(22-18-35)69(51,62)63)66-68(61)67-46(30-3-11-32(48)12-4-30)54-44(60)40-26-42(28-7-15-34(50)16-8-28)58(56-40)36-19-23-38(24-20-36)70(52,64)65/h1-26,45-46H,(H5-,51,52,53,54,59,60,62,63,64,65)/p+1.

What are the key properties of bis[(4-bromophenyl)-[[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]methoxy]-oxophosphanium?

bis[(4-bromophenyl)-[[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]methoxy]-oxophosphanium has a molecular weight of 1168.65 g/mol, XLogP of 9.77, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(4-bromophenyl)-[[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]methoxy]-oxophosphanium is sourced from PubChem (CID 175023474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).