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4-Hydroxyphenylbutazone

CAT: 0931-T39152Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T39152Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
16860-43-8
Target
Others, Drug Metabolite
Related Pathways
Others, Metabolism
Bioactivity
4-Hydroxyphenylbutazone, a metabolite of Phenylbutazone, functions as an effective reducing cofactor for the peroxidase activity of prostaglandin H synthase (PHS) . Phenylbutazone is a nonsteroidal anti-inflammatory drug (NSAID) known for its efficiency in this role.
Smiles
CCCCC1(O)C(=O)N(N(C1=O)c1ccccc1)c1ccccc1
Molecular Formula
C19H20N2O3
Molecular Weight
324.38
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-Butyl-4-hydroxy-1,2-diphenyl-3,5-pyrazolidinedione
CAS Number16860-43-8
PubChem CID101102
IUPAC Name4-butyl-4-hydroxy-1,2-diphenylpyrazolidine-3,5-dione
Molecular FormulaC19H20N2O3
Molecular Weight324.4
XLogP3.5
Topological Polar Surface Area60.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count24
Formal Charge0
Complexity431
SMILES
CCCCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)O
InChI
InChI=1S/C19H20N2O3/c1-2-3-14-19(24)17(22)20(15-10-6-4-7-11-15)21(18(19)23)16-12-8-5-9-13-16/h4-13,24H,2-3,14H2,1H3
InChIKey
VTEBWXHYBNAYKI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Butyl-4-hydroxy-1,2-diphenyl-3,5-pyrazolidinedione
CAS: 16860-43-8
CID: 101102
Formula: C19H20N2O3
MW: 324.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight324.4
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass324.14739250
Monoisotopic Mass324.14739250
Topological Polar Surface Area60.9 Ų
Heavy Atom Count24
Formal Charge0
Complexity431
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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