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

C21H16N6O5S2 — CID 164627064

IUPACN-[(Z)-(4-nitrophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C\c3ccc([N+](=O)[O-])cc3)cc2-c2cccs2)cc1
InChIInChI=1S/C21H16N6O5S2/c22-34(31,32)17-9-7-15(8-10-17)26-19(20-2-1-11-33-20)12-18(25-26)21(28)24-23-13-14-3-5-16(6-4-14)27(29)30/h1-13H,(H,24,28)(H2,22,31,32)/b23-13-
InChIKeyVZRYCTFRTNFZFF-QRVIBDJDSA-N
MW496.53 g/mol
LogP2.92
Rot. Bonds7

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

N-[(Z)-(4-nitrophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide (PubChem CID 164627064) has the molecular formula C21H16N6O5S2 and a molecular weight of 496.53 g/mol. Its IUPAC name is N-[(Z)-(4-nitrophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(4-nitrophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
PubChem CID164627064
Molecular FormulaC21H16N6O5S2
Molecular Weight496.53 g/mol
Exact Mass496.06
IUPAC NameN-[(Z)-(4-nitrophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C\c3ccc([N+](=O)[O-])cc3)cc2-c2cccs2)cc1
InChIInChI=1S/C21H16N6O5S2/c22-34(31,32)17-9-7-15(8-10-17)26-19(20-2-1-11-33-20)12-18(25-26)21(28)24-23-13-14-3-5-16(6-4-14)27(29)30/h1-13H,(H,24,28)(H2,22,31,32)/b23-13-
InChIKeyVZRYCTFRTNFZFF-QRVIBDJDSA-N
XLogP2.92
TPSA162.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-nitrophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(Z)-(4-nitrophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide (CID 164627064) is N-[(Z)-(4-nitrophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(Z)-(4-nitrophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(Z)-(4-nitrophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide is NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C\c3ccc([N+](=O)[O-])cc3)cc2-c2cccs2)cc1.
What is the InChIKey of N-[(Z)-(4-nitrophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The InChIKey is VZRYCTFRTNFZFF-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H16N6O5S2/c22-34(31,32)17-9-7-15(8-10-17)26-19(20-2-1-11-33-20)12-18(25-26)21(28)24-23-13-14-3-5-16(6-4-14)27(29)30/h1-13H,(H,24,28)(H2,22,31,32)/b23-13-.
What are the key properties of N-[(Z)-(4-nitrophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
N-[(Z)-(4-nitrophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide has a molecular weight of 496.53 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-nitrophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 164627064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).