1-[2-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea

C25H22F3N5O3S — CID 52951275

IUPAC1-[2-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNS(=O)(=O)c1ccc(-n2nc(CCNC(=O)Nc3cccc(C(F)(F)F)c3)cc2-c2ccccc2)cc1
InChIInChI=1S/C25H22F3N5O3S/c26-25(27,28)18-7-4-8-19(15-18)31-24(34)30-14-13-20-16-23(17-5-2-1-3-6-17)33(32-20)21-9-11-22(12-10-21)37(29,35)36/h1-12,15-16H,13-14H2,(H2,29,35,36)(H2,30,31,34)
InChIKeyUUGVSHPGHRTCIE-UHFFFAOYSA-N
MW529.54 g/mol
LogP4.57
Rot. Bonds7

About 1-[2-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 52951275) has the molecular formula C25H22F3N5O3S and a molecular weight of 529.54 g/mol. Its IUPAC name is 1-[2-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID52951275
Molecular FormulaC25H22F3N5O3S
Molecular Weight529.54 g/mol
Exact Mass529.14
IUPAC Name1-[2-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNS(=O)(=O)c1ccc(-n2nc(CCNC(=O)Nc3cccc(C(F)(F)F)c3)cc2-c2ccccc2)cc1
InChIInChI=1S/C25H22F3N5O3S/c26-25(27,28)18-7-4-8-19(15-18)31-24(34)30-14-13-20-16-23(17-5-2-1-3-6-17)33(32-20)21-9-11-22(12-10-21)37(29,35)36/h1-12,15-16H,13-14H2,(H2,29,35,36)(H2,30,31,34)
InChIKeyUUGVSHPGHRTCIE-UHFFFAOYSA-N
XLogP4.57
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.54
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 52951275) is 1-[2-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea is NS(=O)(=O)c1ccc(-n2nc(CCNC(=O)Nc3cccc(C(F)(F)F)c3)cc2-c2ccccc2)cc1.
What is the InChIKey of 1-[2-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is UUGVSHPGHRTCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O3S/c26-25(27,28)18-7-4-8-19(15-18)31-24(34)30-14-13-20-16-23(17-5-2-1-3-6-17)33(32-20)21-9-11-22(12-10-21)37(29,35)36/h1-12,15-16H,13-14H2,(H2,29,35,36)(H2,30,31,34).
What are the key properties of 1-[2-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 529.54 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 52951275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).