N-[(Z)-benzylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide

C21H17N5O3S2 — CID 164619193

IUPACN-[(Z)-benzylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C\c3ccccc3)cc2-c2cccs2)cc1
InChIInChI=1S/C21H17N5O3S2/c22-31(28,29)17-10-8-16(9-11-17)26-19(20-7-4-12-30-20)13-18(25-26)21(27)24-23-14-15-5-2-1-3-6-15/h1-14H,(H,24,27)(H2,22,28,29)/b23-14-
InChIKeyZMWUQEOXBCPBMT-UCQKPKSFSA-N
MW451.53 g/mol
LogP3.01
Rot. Bonds6

About N-[(Z)-benzylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide

N-[(Z)-benzylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide (PubChem CID 164619193) has the molecular formula C21H17N5O3S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is N-[(Z)-benzylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-benzylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
PubChem CID164619193
Molecular FormulaC21H17N5O3S2
Molecular Weight451.53 g/mol
Exact Mass451.08
IUPAC NameN-[(Z)-benzylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C\c3ccccc3)cc2-c2cccs2)cc1
InChIInChI=1S/C21H17N5O3S2/c22-31(28,29)17-10-8-16(9-11-17)26-19(20-7-4-12-30-20)13-18(25-26)21(27)24-23-14-15-5-2-1-3-6-15/h1-14H,(H,24,27)(H2,22,28,29)/b23-14-
InChIKeyZMWUQEOXBCPBMT-UCQKPKSFSA-N
XLogP3.01
TPSA119.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-Fluorophenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide
CID 155517041
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CID 155539820
4-[5-(3-Fluorophenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide
CID 155545220
4-[5-Phenyl-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide
CID 155557877
N-[(4-methylbenzoyl)amino]-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpyrrolidine-1-carboximidamide
CID 131801155
N-[3-(dimethylsulfamoyl)phenyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 3892594
N-[3-(diethylsulfamoyl)phenyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 4281981
N'-[(1E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]-3-thien-2-yl-1H-pyrazole-5-carbohydrazide
CID 6862122
N'-[(E)-(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-YL)methylidene]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carbohydrazide
CID 6869533
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 6903023
2-fluoro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
CID 6904822
N-(1,1-dioxothiolan-3-yl)-N',N'-dimethyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carbohydrazide
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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-benzylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(Z)-benzylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide (CID 164619193) is N-[(Z)-benzylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(Z)-benzylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(Z)-benzylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide is NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C\c3ccccc3)cc2-c2cccs2)cc1.
What is the InChIKey of N-[(Z)-benzylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The InChIKey is ZMWUQEOXBCPBMT-UCQKPKSFSA-N. The full InChI is InChI=1S/C21H17N5O3S2/c22-31(28,29)17-10-8-16(9-11-17)26-19(20-7-4-12-30-20)13-18(25-26)21(27)24-23-14-15-5-2-1-3-6-15/h1-14H,(H,24,27)(H2,22,28,29)/b23-14-.
What are the key properties of N-[(Z)-benzylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
N-[(Z)-benzylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-benzylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 164619193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).