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Propyl pyrazole triol

CAT: 0804-HY-100689-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-100689-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Propyl pyrazole triol (PPT) is a selective estrogen receptor alpha (ERα) agonist. The relative binding affinity of Propyl pyrazole triol for ERα (ERα: 49%) around 410 times higher compared with estrogen receptor beta (ERβ: 0.12%) [1][2].
CAS Number
263717-53-9
Product Name Alternative
PPT
UNSPSC
12352005
Hazard Statement
H315, H319, H335
Target
Estrogen Receptor/ERR
Type
Reference compound
Related Pathways
Vitamin D Related/Nuclear Receptor
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/ppt.html
Purity
99.11
Solubility
DMSO : ≥ 100 mg/mL
Smiles
CCCC1=C(C2=CC=C(O)C=C2)N(C3=CC=C(O)C=C3)N=C1C4=CC=C(O)C=C4
Molecular Formula
C24H22N2O3
Molecular Weight
386.44
Precautions
H315, H319, H335
References & Citations
[1]Influence of cellular ERalpha/ERbeta ratio on the ERalpha-agonist induced proliferation of human T47D breast cancer cells.|[2]Stauffer SR, et al. Pyrazole ligands: structure-affinity/activity relationships and estrogen receptor-alpha-selective agonists. J Med Chem. 2000 Dec 28;43 (26) :4934-47.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
ERα

Chemical Information

Propyl pyrazole triol

4,4',4''-(4-propylpyrazole-1,3,5-triyl)trisphenol is a pyrazole that is 1H-pyrazole bearing three 4-hydroxyphenyl substituents at positions 1, 3 and 5 as well as a propyl substituent at position 4. Potent, subtype-selective estrogen receptor agonist (EC50 ~ 200 pM); displays 410-fold selectivity for ERalpha over ERbeta. Prevents ovariectomy-induced weight gain and loss of bone mineral density, and induces gene expression in the hypothalamus following systemic administration in vivo. It has a role as an estrogen receptor agonist. It is a member of pyrazoles and a member of phenols.

CAS Number263717-53-9
PubChem CID5040063
IUPAC Name4-[1,3-bis(4-hydroxyphenyl)-4-propylpyrazol-5-yl]phenol
Molecular FormulaC24H22N2O3
Molecular Weight386.4
XLogP5.5
Topological Polar Surface Area78.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity494
SMILES
CCCC1=C(N(N=C1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O
InChI
InChI=1S/C24H22N2O3/c1-2-3-22-23(16-4-10-19(27)11-5-16)25-26(18-8-14-21(29)15-9-18)24(22)17-6-12-20(28)13-7-17/h4-15,27-29H,2-3H2,1H3
InChIKey
IOTXSIGGFRQYKW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Propyl pyrazole triol
CAS: 263717-53-9
CID: 5040063
Formula: C24H22N2O3
MW: 386.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight386.4
XLogP35.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass386.16304257
Monoisotopic Mass386.16304257
Topological Polar Surface Area78.5 Ų
Heavy Atom Count29
Formal Charge0
Complexity494
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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