![CAS 376592-42-6 3H-Pyrazol-3-one, 2-(3,4-diMethylphenyl)-2,4-dihydro-4-[2-[2-hydroxy-3′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-3-yl]diazenyl]-5-Methyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/376592-42-6.gif)
CAS RN: 376592-42-6
3H-Pyrazol-3-one, 2-(3,4-diMethylphenyl)-2,4-dihydro-4-[2-[2-hydroxy-3′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-3-yl]diazenyl]-5-Methyl-
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: starshine_CAS376592-42-6
- Purity/Analytical Methods: >99.0%
376592-42-6 / 2-(3,4-dimethylphenyl)-4-[[2-hydroxy-3-[3-(2H-tetrazol-5-yl)phenyl]phenyl]diazenyl]-5-methyl-1H-pyrazol-3-one
Basic Information
CAS
376592-42-6
Multi CAS
Yes
Molecular Formula
C25H22N8O2
Molecular Weight
466.500000
Exact Mass
466.186572
InChI
InChI=1S/C25H22N8O2/c1-14-10-11-19(12-15(14)2)33-25(35)22(16(3)30-33)27-26-21-9-5-8-20(23(21)34)17-6-4-7-18(13-17)24-28-31-32-29-24/h4-13,22,34H,1-3H3,(H,28,29,31,32)
InChIKey
KWJKFQSAMABKBG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
28
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
3
Molar refractivity
131.49
TPSA
137.2
LogP / Solubility
WLOGP
5.06
MLOGP
4.48
XLogP3
5
Consensus LogP
4.85
Log S (ESOL)
-6.18
Class (ESOL)
Insoluble
Log S (Ali)
-7.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.49
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
Customers Also Viewed
-
5-Chloro-2-hydroxy-3-nitro-(1,1-biphenyl)-3-carboxylic acid
- CAS RN: 376592-58-4
- Product Code: SSC-145086
-
2-((3aR,4S,6R,6aS)-6-amino-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yloxy)ethanol L-tataric acid
- CAS RN: 376608-65-0
- Product Code: SSC-145090
-
(1R,2S)-2-(3,4-Difluorophenyl)cyclopropanamine (2R)-Hydroxy(phenyl)ethanoate
- CAS RN: 376608-71-8
- Product Code: SSC-145091
-
-
ZQ-16
- CAS RN: 376616-73-8
- Product Code: starshine_CAS376616-73-8
- Purity/Analytical method: >99.0%
-
(S)-2-(HydroxyMethyl)-N,N-diMethylpyrrolidine-1-carboxaMide
- CAS RN: 376629-60-6
- Product Code: SSC-145096
![CAS 376608-65-0 2-((3aR,4S,6R,6aS)-6-amino-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yloxy)ethanol L-tataric acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/376608-65-0.gif)
