1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

C23H18F3N5O3S — CID 162666184

IUPAC1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESNS(=O)(=O)c1ccc(-n2nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C23H18F3N5O3S/c24-23(25,26)16-6-8-17(9-7-16)28-22(32)29-21-14-20(15-4-2-1-3-5-15)31(30-21)18-10-12-19(13-11-18)35(27,33)34/h1-14H,(H2,27,33,34)(H2,28,29,30,32)
InChIKeyZBEQKLACMVOCMB-UHFFFAOYSA-N
MW501.49 g/mol
LogP4.85
Rot. Bonds5

About 1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 162666184) has the molecular formula C23H18F3N5O3S and a molecular weight of 501.49 g/mol. Its IUPAC name is 1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID162666184
Molecular FormulaC23H18F3N5O3S
Molecular Weight501.49 g/mol
Exact Mass501.11
IUPAC Name1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESNS(=O)(=O)c1ccc(-n2nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C23H18F3N5O3S/c24-23(25,26)16-6-8-17(9-7-16)28-22(32)29-21-14-20(15-4-2-1-3-5-15)31(30-21)18-10-12-19(13-11-18)35(27,33)34/h1-14H,(H2,27,33,34)(H2,28,29,30,32)
InChIKeyZBEQKLACMVOCMB-UHFFFAOYSA-N
XLogP4.85
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 162666184) is 1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is NS(=O)(=O)c1ccc(-n2nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1.
What is the InChIKey of 1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is ZBEQKLACMVOCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O3S/c24-23(25,26)16-6-8-17(9-7-16)28-22(32)29-21-14-20(15-4-2-1-3-5-15)31(30-21)18-10-12-19(13-11-18)35(27,33)34/h1-14H,(H2,27,33,34)(H2,28,29,30,32).
What are the key properties of 1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 501.49 g/mol, XLogP of 4.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 162666184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).