3-morpholin-4-ylpropyl 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate

C23H25FN4O5S — CID 155537808

IUPAC3-morpholin-4-ylpropyl 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
SMILESNS(=O)(=O)c1ccc(-n2nc(C(=O)OCCCN3CCOCC3)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H25FN4O5S/c24-18-4-2-17(3-5-18)22-16-21(23(29)33-13-1-10-27-11-14-32-15-12-27)26-28(22)19-6-8-20(9-7-19)34(25,30)31/h2-9,16H,1,10-15H2,(H2,25,30,31)
InChIKeyKNISJBIRKZDEOX-UHFFFAOYSA-N
MW488.54 g/mol
LogP2.20
Rot. Bonds8

About 3-morpholin-4-ylpropyl 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate

3-morpholin-4-ylpropyl 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate (PubChem CID 155537808) has the molecular formula C23H25FN4O5S and a molecular weight of 488.54 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Name3-morpholin-4-ylpropyl 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
PubChem CID155537808
Molecular FormulaC23H25FN4O5S
Molecular Weight488.54 g/mol
Exact Mass488.15
IUPAC Name3-morpholin-4-ylpropyl 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
SMILESNS(=O)(=O)c1ccc(-n2nc(C(=O)OCCCN3CCOCC3)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H25FN4O5S/c24-18-4-2-17(3-5-18)22-16-21(23(29)33-13-1-10-27-11-14-32-15-12-27)26-28(22)19-6-8-20(9-7-19)34(25,30)31/h2-9,16H,1,10-15H2,(H2,25,30,31)
InChIKeyKNISJBIRKZDEOX-UHFFFAOYSA-N
XLogP2.20
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylpropyl 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate?
The IUPAC name of 3-morpholin-4-ylpropyl 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate (CID 155537808) is 3-morpholin-4-ylpropyl 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for 3-morpholin-4-ylpropyl 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for 3-morpholin-4-ylpropyl 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate is NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCCN3CCOCC3)cc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 3-morpholin-4-ylpropyl 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate?
The InChIKey is KNISJBIRKZDEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O5S/c24-18-4-2-17(3-5-18)22-16-21(23(29)33-13-1-10-27-11-14-32-15-12-27)26-28(22)19-6-8-20(9-7-19)34(25,30)31/h2-9,16H,1,10-15H2,(H2,25,30,31).
What are the key properties of 3-morpholin-4-ylpropyl 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate?
3-morpholin-4-ylpropyl 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate has a molecular weight of 488.54 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylpropyl 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 155537808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).