1-(3-azidophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide

C29H21N7O4S — CID 71582738

IUPAC1-(3-azidophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide
SMILES[N-]=[N+]=Nc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1
InChIInChI=1S/C29H21N7O4S/c30-35-33-22-12-7-13-23(18-22)36-27(19-8-3-1-4-9-19)25(28(37)20-10-5-2-6-11-20)26(34-36)29(38)32-21-14-16-24(17-15-21)41(31,39)40/h1-18H,(H,32,38)(H2,31,39,40)
InChIKeyBSMQGCOFMRURDR-UHFFFAOYSA-N
MW563.60 g/mol
LogP5.61
Rot. Bonds8

About 1-(3-azidophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide

1-(3-azidophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide (PubChem CID 71582738) has the molecular formula C29H21N7O4S and a molecular weight of 563.60 g/mol. Its IUPAC name is 1-(3-azidophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-azidophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide
PubChem CID71582738
Molecular FormulaC29H21N7O4S
Molecular Weight563.60 g/mol
Exact Mass563.14
IUPAC Name1-(3-azidophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide
SMILES[N-]=[N+]=Nc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1
InChIInChI=1S/C29H21N7O4S/c30-35-33-22-12-7-13-23(18-22)36-27(19-8-3-1-4-9-19)25(28(37)20-10-5-2-6-11-20)26(34-36)29(38)32-21-14-16-24(17-15-21)41(31,39)40/h1-18H,(H,32,38)(H2,31,39,40)
InChIKeyBSMQGCOFMRURDR-UHFFFAOYSA-N
XLogP5.61
TPSA172.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.60
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-azidophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-(3-azidophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide (CID 71582738) is 1-(3-azidophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-(3-azidophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-(3-azidophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide is [N-]=[N+]=Nc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1.
What is the InChIKey of 1-(3-azidophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The InChIKey is BSMQGCOFMRURDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N7O4S/c30-35-33-22-12-7-13-23(18-22)36-27(19-8-3-1-4-9-19)25(28(37)20-10-5-2-6-11-20)26(34-36)29(38)32-21-14-16-24(17-15-21)41(31,39)40/h1-18H,(H,32,38)(H2,31,39,40).
What are the key properties of 1-(3-azidophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
1-(3-azidophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide has a molecular weight of 563.60 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 71582738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).