![CAS 2230684-04-3 4,4′-(5′-(4-(1H-pyrazol-4-yl)phenyl)-[1,1′:3′,1”-terphenyl]-4,4”-diyl)bis(1H-pyrazole) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2230684-04-3.gif)
CAS RN: 2230684-04-3
4,4′-(5′-(4-(1H-pyrazol-4-yl)phenyl)-[1,1′:3′,1”-terphenyl]-4,4”-diyl)bis(1H-pyrazole)
Product Availability
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS2230684-04-3
- Purity/Analytical Methods: >99.0%
2230684-04-3 / 4-[10-(1H-pyrazol-4-yl)anthracen-9-yl]-1H-pyrazole
Basic Information
CAS
2230684-04-3
Multi CAS
No
Molecular Formula
C20H14N4
Molecular Weight
310.400000
Exact Mass
310.121846
SMILES
C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2C4=CNN=C4)C5=CNN=C5
InChI
InChI=1S/C20H14N4/c1-2-6-16-15(5-1)19(13-9-21-22-10-13)17-7-3-4-8-18(17)20(16)14-11-23-24-12-14/h1-12H,(H,21,22)(H,23,24)
InChIKey
DCVXONZIPIYOAC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
24
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
96.62
TPSA
57.36
LogP / Solubility
WLOGP
4.77
MLOGP
4.21
XLogP3
4.3
Consensus LogP
4.43
Log S (ESOL)
-5.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.88
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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