1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide

C22H16F3N5O3S2 — CID 164610255

IUPAC1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C\c3ccc(C(F)(F)F)cc3)cc2-c2cccs2)cc1
InChIInChI=1S/C22H16F3N5O3S2/c23-22(24,25)15-5-3-14(4-6-15)13-27-28-21(31)18-12-19(20-2-1-11-34-20)30(29-18)16-7-9-17(10-8-16)35(26,32)33/h1-13H,(H,28,31)(H2,26,32,33)/b27-13-
InChIKeyYEZSFLVAARAECO-WKIKZPBSSA-N
MW519.53 g/mol
LogP4.03
Rot. Bonds6

About 1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide

1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide (PubChem CID 164610255) has the molecular formula C22H16F3N5O3S2 and a molecular weight of 519.53 g/mol. Its IUPAC name is 1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide
PubChem CID164610255
Molecular FormulaC22H16F3N5O3S2
Molecular Weight519.53 g/mol
Exact Mass519.06
IUPAC Name1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C\c3ccc(C(F)(F)F)cc3)cc2-c2cccs2)cc1
InChIInChI=1S/C22H16F3N5O3S2/c23-22(24,25)15-5-3-14(4-6-15)13-27-28-21(31)18-12-19(20-2-1-11-34-20)30(29-18)16-7-9-17(10-8-16)35(26,32)33/h1-13H,(H,28,31)(H2,26,32,33)/b27-13-
InChIKeyYEZSFLVAARAECO-WKIKZPBSSA-N
XLogP4.03
TPSA119.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.53
LogP ≤ 54.03
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide (CID 164610255) is 1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide is NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C\c3ccc(C(F)(F)F)cc3)cc2-c2cccs2)cc1.
What is the InChIKey of 1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide?
The InChIKey is YEZSFLVAARAECO-WKIKZPBSSA-N. The full InChI is InChI=1S/C22H16F3N5O3S2/c23-22(24,25)15-5-3-14(4-6-15)13-27-28-21(31)18-12-19(20-2-1-11-34-20)30(29-18)16-7-9-17(10-8-16)35(26,32)33/h1-13H,(H,28,31)(H2,26,32,33)/b27-13-.
What are the key properties of 1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide?
1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide has a molecular weight of 519.53 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 164610255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).