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

C29H21N5O6S — CID 129012581

IUPAC4-benzoyl-1-(3-nitrophenyl)-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide
SMILESNS(=O)(=O)c1ccc(NC(=O)c2nn(-c3cccc([N+](=O)[O-])c3)c(-c3ccccc3)c2C(=O)c2ccccc2)cc1
InChIInChI=1S/C29H21N5O6S/c30-41(39,40)24-16-14-21(15-17-24)31-29(36)26-25(28(35)20-10-5-2-6-11-20)27(19-8-3-1-4-9-19)33(32-26)22-12-7-13-23(18-22)34(37)38/h1-18H,(H,31,36)(H2,30,39,40)
InChIKeyCQMRIXCJWAGWHE-UHFFFAOYSA-N
MW567.58 g/mol
LogP4.58
Rot. Bonds8

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

4-benzoyl-1-(3-nitrophenyl)-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide (PubChem CID 129012581) has the molecular formula C29H21N5O6S and a molecular weight of 567.58 g/mol. Its IUPAC name is 4-benzoyl-1-(3-nitrophenyl)-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-benzoyl-1-(3-nitrophenyl)-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide
PubChem CID129012581
Molecular FormulaC29H21N5O6S
Molecular Weight567.58 g/mol
Exact Mass567.12
IUPAC Name4-benzoyl-1-(3-nitrophenyl)-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide
SMILESNS(=O)(=O)c1ccc(NC(=O)c2nn(-c3cccc([N+](=O)[O-])c3)c(-c3ccccc3)c2C(=O)c2ccccc2)cc1
InChIInChI=1S/C29H21N5O6S/c30-41(39,40)24-16-14-21(15-17-24)31-29(36)26-25(28(35)20-10-5-2-6-11-20)27(19-8-3-1-4-9-19)33(32-26)22-12-7-13-23(18-22)34(37)38/h1-18H,(H,31,36)(H2,30,39,40)
InChIKeyCQMRIXCJWAGWHE-UHFFFAOYSA-N
XLogP4.58
TPSA167.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.58
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoylphenyl)-1H-pyrazole-3-carboxamide (3)
CID 71582732
1-(3-azidophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoylphenyl)-1H-pyrazole-3-carboxamide (9)
CID 71582738
4-benzoyl-1-(3-((2-hydroxy-4-oxopent-2-en-3-yl) diazenyl)phenyl)-5-phenyl-N-(4-sulfamoylphenyl)-1H-pyrazole-3-carboxamide (5)
CID 129012580
4-benzoyl-1-(3-((3-hydroxy-1-oxo-1-phenylbut-2-en-2-yl)diazenyl)phenyl)-5-phenyl-N-(4-sulfamoylphenyl)-1Hpyrazole-3-carboxamide (7)
CID 129012582
Ethyl 1-(3-nitrophenyl)-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazole-4-carboxylate
CID 71508409
N-[7-(hydroxyamino)-7-oxoheptyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 134129876
N-[6-(hydroxyamino)-6-oxohexyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 134129994
N-[8-(hydroxyamino)-8-oxooctyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 134130165
4-benzoyl-1-(3-(2-(1,3-dioxo-1,3-diphenylpropan-2-ylidene)hydrazinyl)phenyl)-5-phenyl-N-(4-sulfamoylphenyl)-1H-pyrazole-3-carboxamide (6)
CID 102496510
Ethyl-2-(2-(3-(4-benzoyl-5-phenyl-3-(4-sulfamoylphenylcarbamoyl)-1H-pyrazol-1-(phenyl)hydrazono)-3-oxo-3-phenylpropanoate (8)
CID 102496512
N-[4-(methanesulfonamido)phenyl]-1-(4-nitrophenyl)-5,5-dioxo-4H-pyrazolo[4,5-c][1,2]benzothiazine-3-carboxamide
CID 71716955
N-cyclohexyl-5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 162643706

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-1-(3-nitrophenyl)-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The IUPAC name of 4-benzoyl-1-(3-nitrophenyl)-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide (CID 129012581) is 4-benzoyl-1-(3-nitrophenyl)-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-benzoyl-1-(3-nitrophenyl)-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-benzoyl-1-(3-nitrophenyl)-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide is NS(=O)(=O)c1ccc(NC(=O)c2nn(-c3cccc([N+](=O)[O-])c3)c(-c3ccccc3)c2C(=O)c2ccccc2)cc1.
What is the InChIKey of 4-benzoyl-1-(3-nitrophenyl)-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The InChIKey is CQMRIXCJWAGWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N5O6S/c30-41(39,40)24-16-14-21(15-17-24)31-29(36)26-25(28(35)20-10-5-2-6-11-20)27(19-8-3-1-4-9-19)33(32-26)22-12-7-13-23(18-22)34(37)38/h1-18H,(H,31,36)(H2,30,39,40).
What are the key properties of 4-benzoyl-1-(3-nitrophenyl)-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
4-benzoyl-1-(3-nitrophenyl)-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide has a molecular weight of 567.58 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-1-(3-nitrophenyl)-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 129012581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).