2-morpholin-4-ylethyl 1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate

C23H23F3N4O5S — CID 155538558

IUPAC2-morpholin-4-ylethyl 1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
SMILESNS(=O)(=O)c1ccc(-n2nc(C(=O)OCCN3CCOCC3)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H23F3N4O5S/c24-23(25,26)17-3-1-16(2-4-17)21-15-20(22(31)35-14-11-29-9-12-34-13-10-29)28-30(21)18-5-7-19(8-6-18)36(27,32)33/h1-8,15H,9-14H2,(H2,27,32,33)
InChIKeyCWFXEOVJHOPAAC-UHFFFAOYSA-N
MW524.52 g/mol
LogP2.69
Rot. Bonds7

About 2-morpholin-4-ylethyl 1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate

2-morpholin-4-ylethyl 1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate (PubChem CID 155538558) has the molecular formula C23H23F3N4O5S and a molecular weight of 524.52 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
PubChem CID155538558
Molecular FormulaC23H23F3N4O5S
Molecular Weight524.52 g/mol
Exact Mass524.13
IUPAC Name2-morpholin-4-ylethyl 1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
SMILESNS(=O)(=O)c1ccc(-n2nc(C(=O)OCCN3CCOCC3)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H23F3N4O5S/c24-23(25,26)17-3-1-16(2-4-17)21-15-20(22(31)35-14-11-29-9-12-34-13-10-29)28-30(21)18-5-7-19(8-6-18)36(27,32)33/h1-8,15H,9-14H2,(H2,27,32,33)
InChIKeyCWFXEOVJHOPAAC-UHFFFAOYSA-N
XLogP2.69
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.52
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The IUPAC name of 2-morpholin-4-ylethyl 1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate (CID 155538558) is 2-morpholin-4-ylethyl 1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for 2-morpholin-4-ylethyl 1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for 2-morpholin-4-ylethyl 1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate is NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCN3CCOCC3)cc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-morpholin-4-ylethyl 1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The InChIKey is CWFXEOVJHOPAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O5S/c24-23(25,26)17-3-1-16(2-4-17)21-15-20(22(31)35-14-11-29-9-12-34-13-10-29)28-30(21)18-5-7-19(8-6-18)36(27,32)33/h1-8,15H,9-14H2,(H2,27,32,33).
What are the key properties of 2-morpholin-4-ylethyl 1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
2-morpholin-4-ylethyl 1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate has a molecular weight of 524.52 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 155538558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).