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PTUPB

CAT: 0127-BUP04880-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP04880-01Size:1 mg
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CAS Number
1287761-01-6
Purity
=98%
Smiles
NS(=O)(=O)c1ccc(cc1)-n1nc(CCCNC(=O)Nc2ccc(cc2)C(F)(F)F)cc1-c1ccccc1

Chemical Information

1-(3-(5-Phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl)propyl)-3-(4-(trifluoromethyl)phenyl)urea

PTUBP is an organic molecular entity. It has a role as an EC 3.3.2.10 (soluble epoxide hydrolase) inhibitor and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor.

CAS Number1287761-01-6
PubChem CID52951990
IUPAC Name1-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea
Molecular FormulaC26H24F3N5O3S
Molecular Weight543.6
XLogP4.4
Topological Polar Surface Area127
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count38
Formal Charge0
Complexity862
SMILES
C1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)CCCNC(=O)NC4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C26H24F3N5O3S/c27-26(28,29)19-8-10-20(11-9-19)32-25(35)31-16-4-7-21-17-24(18-5-2-1-3-6-18)34(33-21)22-12-14-23(15-13-22)38(30,36)37/h1-3,5-6,8-15,17H,4,7,16H2,(H2,30,36,37)(H2,31,32,35)
InChIKey
CSEPEVFNTFMBAE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(3-(5-Phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl)propyl)-3-(4-(trifluoromethyl)phenyl)urea
CAS: 1287761-01-6
CID: 52951990
Formula: C26H24F3N5O3S
MW: 543.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight543.6
XLogP34.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass543.15519530
Monoisotopic Mass543.15519530
Topological Polar Surface Area127 Ų
Heavy Atom Count38
Formal Charge0
Complexity862
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
T12580-01PTUPB

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