CAS RN: 1354706-05-0
3-Bromo-1-ethyl-5-methyl-1H-pyrazole
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.20250218 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1354706-05-0
- Purity/Analytical Methods: >99.0%
1354706-05-0 / 3-bromo-1-ethyl-5-methylpyrazole
Basic Information
CAS
1354706-05-0
Multi CAS
No
Molecular Formula
C6H9BrN2
Molecular Weight
189.050000
Exact Mass
187.994910
SMILES
CCN1C(=CC(=N1)Br)C
InChI
InChI=1S/C6H9BrN2/c1-3-9-5(2)4-6(7)8-9/h4H,3H2,1-2H3
InChIKey
MNYGGCBVTRYVBB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
40.34
TPSA
17.82
LogP / Solubility
WLOGP
1.97
MLOGP
1.74
XLogP3
2
Consensus LogP
1.9
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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