CAS RN: 876299-39-7
3-(3-tert-butyl-5-amino-1H-pyrazol-1-yl)benzonitrile
- Product code: SSC-197786
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
876299-39-7 / 3-(5-amino-3-tert-butylpyrazol-1-yl)benzonitrile
Basic Information
CAS
876299-39-7
Multi CAS
No
Molecular Formula
C14H16N4
Molecular Weight
240.300000
Exact Mass
240.137497
InChI
InChI=1S/C14H16N4/c1-14(2,3)12-8-13(16)18(17-12)11-6-4-5-10(7-11)9-15/h4-8H,16H2,1-3H3
InChIKey
PLBIIYNGXZDKGO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
71.39
TPSA
67.63
LogP / Solubility
WLOGP
2.62
MLOGP
2.31
XLogP3
3
Consensus LogP
2.64
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
3-(tert-Butyl)-1-(3-pyridyl)pyrazole-5-amine
- CAS RN: 876299-97-7
- Product Code: SSC-197789
-
N-Arachidonyl maleimide
- CAS RN: 876305-42-9
- Product Code: starshine_CAS876305-42-9
- Purity/Analytical method: >99.0%
-
2-ADAMANTANECARBONYL-ARG-PHE-NH2 TRIFLUOROACETATE
- CAS RN: 876310-60-0
- Product Code: starshine_CAS876310-60-0
- Purity/Analytical method: >99.0%
-
2-(MORPHOLIN-4-YLMETHYL)BENZENEBORONIC ACID, PINACOL ESTER 95+%4-[2-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZYL]MORPHOLINE
- CAS RN: 876316-33-5
- Product Code: SSC-197794
![CAS 876316-33-5 2-(MORPHOLIN-4-YLMETHYL)BENZENEBORONIC ACID, PINACOL ESTER 95+%4-[2-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZYL]MORPHOLINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/876316-33-5.gif)