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CAS 828911-76-8 4,4′-((1-Phenyl-1H-pyrazole-3,5-diyl)bis(ethene-2,1-diyl))bis(2-methoxyphenol) molecular structure lightbox
CAS RN: 828911-76-8

4,4′-((1-Phenyl-1H-pyrazole-3,5-diyl)bis(ethene-2,1-diyl))bis(2-methoxyphenol)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250425 100mg / 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: LINP896371
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828911-76-8 / 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-phenylpyrazol-5-yl]ethenyl]-2-methoxyphenol

Standard CAS: 828911-76-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
828911-76-8
Multi CAS
Yes
Molecular Formula
C27H24N2O4
Molecular Weight
440.500000
Exact Mass
440.173607
InChI
InChI=1S/C27H24N2O4/c1-32-26-16-19(10-14-24(26)30)8-12-21-18-23(29(28-21)22-6-4-3-5-7-22)13-9-20-11-15-25(31)27(17-20)33-2/h3-18,30-31H,1-2H3/b12-8+,13-9+
InChIKey
QUOCIDQIFWYHLB-QHKWOANTSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
23
Fraction Csp3
0.07
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
130.74
TPSA
76.74

LogP / Solubility

WLOGP
5.64
MLOGP
4.99
XLogP3
5.7
Consensus LogP
5.44
Log S (ESOL)
-6.18
Class (ESOL)
Insoluble
Log S (Ali)
-7.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.05
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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