![CAS 206884-98-2 1-[3-CYANO-4-(2,2-DIMETHYL-PROPOXY)-PHENYL]-1H-PYRAZOLE-4-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/206884-98-2.gif)
CAS RN: 206884-98-2
1-[3-CYANO-4-(2,2-DIMETHYL-PROPOXY)-PHENYL]-1H-PYRAZOLE-4-CARBOXYLIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251209 | 1mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS206884-98-2
- Purity/Analytical Methods: >99.0%
206884-98-2 / 1-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]pyrazole-4-carboxylic acid
Basic Information
CAS
206884-98-2
Multi CAS
No
Molecular Formula
C16H17N3O3
Molecular Weight
299.320000
Exact Mass
299.126991
SMILES
CC(C)(C)COC1=C(C=C(C=C1)N2C=C(C=N2)C(=O)O)C#N
InChI
InChI=1S/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21)
InChIKey
AETHRPHBGJAIBT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
80.19
TPSA
88.14
LogP / Solubility
WLOGP
2.87
MLOGP
2.53
XLogP3
2.8
Consensus LogP
2.73
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
Customers Also Viewed
-
DPFL-TPD , N,N’-Bis-(3-Methylphenyl)- N,N’-bis(phenyl)- 9,9-d
- CAS RN: 206886-03-5
- Product Code: starshine_CAS206886-03-5
- Purity/Analytical method: >99.0%
-
L-myo-Inositol-1,4,5-triphosphate (sodium salt)
- CAS RN: 2068-89-5
- Product Code: starshine_CAS2068-89-5
- Purity/Analytical method: >99.0%
-
BENZYL 2,3:5,6-DI-O-ISOPROPYLIDENE-ALPHA-D-MANNOFURANOSIDE
- CAS RN: 20689-02-5
- Product Code: starshine_CAS20689-02-5
- Purity/Analytical method: >99.0%
-
-
-
