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

C20H16N6O3S2 — CID 164627645

IUPACN-[(Z)-pyridin-4-ylmethylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C\c3ccncc3)cc2-c2cccs2)cc1
InChIInChI=1S/C20H16N6O3S2/c21-31(28,29)16-5-3-15(4-6-16)26-18(19-2-1-11-30-19)12-17(25-26)20(27)24-23-13-14-7-9-22-10-8-14/h1-13H,(H,24,27)(H2,21,28,29)/b23-13-
InChIKeyIDLILWOCMNGGJM-QRVIBDJDSA-N
MW452.52 g/mol
LogP2.41
Rot. Bonds6

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

N-[(Z)-pyridin-4-ylmethylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide (PubChem CID 164627645) has the molecular formula C20H16N6O3S2 and a molecular weight of 452.52 g/mol. Its IUPAC name is N-[(Z)-pyridin-4-ylmethylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-pyridin-4-ylmethylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
PubChem CID164627645
Molecular FormulaC20H16N6O3S2
Molecular Weight452.52 g/mol
Exact Mass452.07
IUPAC NameN-[(Z)-pyridin-4-ylmethylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C\c3ccncc3)cc2-c2cccs2)cc1
InChIInChI=1S/C20H16N6O3S2/c21-31(28,29)16-5-3-15(4-6-16)26-18(19-2-1-11-30-19)12-17(25-26)20(27)24-23-13-14-7-9-22-10-8-14/h1-13H,(H,24,27)(H2,21,28,29)/b23-13-
InChIKeyIDLILWOCMNGGJM-QRVIBDJDSA-N
XLogP2.41
TPSA132.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-pyridin-4-ylmethylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(Z)-pyridin-4-ylmethylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide (CID 164627645) is N-[(Z)-pyridin-4-ylmethylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(Z)-pyridin-4-ylmethylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(Z)-pyridin-4-ylmethylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide is NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C\c3ccncc3)cc2-c2cccs2)cc1.
What is the InChIKey of N-[(Z)-pyridin-4-ylmethylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The InChIKey is IDLILWOCMNGGJM-QRVIBDJDSA-N. The full InChI is InChI=1S/C20H16N6O3S2/c21-31(28,29)16-5-3-15(4-6-16)26-18(19-2-1-11-30-19)12-17(25-26)20(27)24-23-13-14-7-9-22-10-8-14/h1-13H,(H,24,27)(H2,21,28,29)/b23-13-.
What are the key properties of N-[(Z)-pyridin-4-ylmethylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
N-[(Z)-pyridin-4-ylmethylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide has a molecular weight of 452.52 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-pyridin-4-ylmethylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 164627645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).