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CAT: 0926-BP162642-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-BP162642-03Size:50 mg
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CAS Number
263717-53-9
Synonyms
4,4',4''- (4-Propyl-[1H]-pyrazole-1,3,5-triyl) trisphenol; Propyl pyrazole triol
Smiles
CCCC1=C (N (N=C1C2=CC=C (C=C2) O) C3=CC=C (C=C3) O) C4=CC=C (C=C4) O
Molecular Formula
C24H22N2O3
Molecular Weight
386.44 g/mol
Controlled
No

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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