CAS RN: 1639933-78-0
LolCDE-IN-1
Product Availability
Choose a grade to view its available package options.
3 package records1 with current stock1 grade group
- Product code: starshine_CAS1639933-78-0
- Purity/Analytical Methods: >99.0%
1639933-78-0 / 4-[5-[3-[(4-fluorophenyl)methoxy]phenyl]-1H-pyrazol-4-yl]pyridine
Basic Information
CAS
1639933-78-0
Multi CAS
No
Molecular Formula
C21H16FN3O
Molecular Weight
345.400000
Exact Mass
345.127740
SMILES
C1=CC(=CC(=C1)OCC2=CC=C(C=C2)F)C3=C(C=NN3)C4=CC=NC=C4
InChI
InChI=1S/C21H16FN3O/c22-18-6-4-15(5-7-18)14-26-19-3-1-2-17(12-19)21-20(13-24-25-21)16-8-10-23-11-9-16/h1-13H,14H2,(H,24,25)
InChIKey
DNZHPYAAJMOOPF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
23
Fraction Csp3
0.05
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
97.99
TPSA
50.8
LogP / Solubility
WLOGP
4.86
MLOGP
4.29
XLogP3
4
Consensus LogP
4.38
Log S (ESOL)
-5.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.54
Class (SILICOS-IT)
Insoluble
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)
-1.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Customers Also Viewed
-
-
Ethyl 2-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)acetate
- CAS RN: 1639958-04-5
- Product Code: SSC-071565
-
-
1H-Pyrrolo[2,3-c]pyridine, 7-bromo-5-fluoro-
- CAS RN: 1639977-12-0
- Product Code: SSC-071571
-
(2-Phenylpropan-2-yloxy)(trifluoromethyl)sulfane
- CAS RN: 1640084-14-5
- Product Code: SSC-071584
-
![CAS 1639977-12-0 1H-Pyrrolo[2,3-c]pyridine, 7-bromo-5-fluoro- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1639977-12-0.gif)
