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

C23H25ClN4O5S — CID 155527852

IUPAC3-morpholin-4-ylpropyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
SMILESNS(=O)(=O)c1ccc(-n2nc(C(=O)OCCCN3CCOCC3)cc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H25ClN4O5S/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)
InChIKeyOOSWADRITNKJMJ-UHFFFAOYSA-N
MW505.00 g/mol
LogP2.72
Rot. Bonds8

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

3-morpholin-4-ylpropyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate (PubChem CID 155527852) has the molecular formula C23H25ClN4O5S and a molecular weight of 505.00 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Name3-morpholin-4-ylpropyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
PubChem CID155527852
Molecular FormulaC23H25ClN4O5S
Molecular Weight505.00 g/mol
Exact Mass504.12
IUPAC Name3-morpholin-4-ylpropyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
SMILESNS(=O)(=O)c1ccc(-n2nc(C(=O)OCCCN3CCOCC3)cc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H25ClN4O5S/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)
InChIKeyOOSWADRITNKJMJ-UHFFFAOYSA-N
XLogP2.72
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.00
LogP ≤ 52.72
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-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate?
The IUPAC name of 3-morpholin-4-ylpropyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate (CID 155527852) is 3-morpholin-4-ylpropyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for 3-morpholin-4-ylpropyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for 3-morpholin-4-ylpropyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate is NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCCN3CCOCC3)cc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-morpholin-4-ylpropyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate?
The InChIKey is OOSWADRITNKJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O5S/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-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate?
3-morpholin-4-ylpropyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate has a molecular weight of 505.00 g/mol, XLogP of 2.72, 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-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 155527852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).