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

C29H23N5O4S — CID 71582732

IUPAC1-(3-aminophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide
SMILESNc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1
InChIInChI=1S/C29H23N5O4S/c30-21-12-7-13-23(18-21)34-27(19-8-3-1-4-9-19)25(28(35)20-10-5-2-6-11-20)26(33-34)29(36)32-22-14-16-24(17-15-22)39(31,37)38/h1-18H,30H2,(H,32,36)(H2,31,37,38)
InChIKeyVBZHZBDGBPXGNM-UHFFFAOYSA-N
MW537.60 g/mol
LogP4.25
Rot. Bonds7

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

1-(3-aminophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide (PubChem CID 71582732) has the molecular formula C29H23N5O4S and a molecular weight of 537.60 g/mol. Its IUPAC name is 1-(3-aminophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-aminophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide
PubChem CID71582732
Molecular FormulaC29H23N5O4S
Molecular Weight537.60 g/mol
Exact Mass537.15
IUPAC Name1-(3-aminophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide
SMILESNc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1
InChIInChI=1S/C29H23N5O4S/c30-21-12-7-13-23(18-21)34-27(19-8-3-1-4-9-19)25(28(35)20-10-5-2-6-11-20)26(33-34)29(36)32-22-14-16-24(17-15-22)39(31,37)38/h1-18H,30H2,(H,32,36)(H2,31,37,38)
InChIKeyVBZHZBDGBPXGNM-UHFFFAOYSA-N
XLogP4.25
TPSA150.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.60
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-(3-aminophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide (CID 71582732) is 1-(3-aminophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-(3-aminophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-(3-aminophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide is Nc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1.
What is the InChIKey of 1-(3-aminophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The InChIKey is VBZHZBDGBPXGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O4S/c30-21-12-7-13-23(18-21)34-27(19-8-3-1-4-9-19)25(28(35)20-10-5-2-6-11-20)26(33-34)29(36)32-22-14-16-24(17-15-22)39(31,37)38/h1-18H,30H2,(H,32,36)(H2,31,37,38).
What are the key properties of 1-(3-aminophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
1-(3-aminophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide has a molecular weight of 537.60 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 71582732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).