CAS RN: 1146629-83-5
(R)-3-(4-broMo-1H-pyrazol-1-yl)-3-cyclopentylpropanenitrile
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250909 | 100mg / 250mg / 1g / 5g / 10g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: starshine_CAS1146629-83-5
- Purity/Analytical Methods: >99.0%
1146629-83-5 / (3R)-3-(4-bromopyrazol-1-yl)-3-cyclopentylpropanenitrile
DTXSID40738416 | (3R)-3-(4-bromo-1H-pyrazol-1-yl)-3-cyclopentylpropanenitrile | RefChem:208059
Basic Information
CAS
1146629-83-5
Multi CAS
Yes
Molecular Formula
C11H14BrN3
Molecular Weight
268.150000
Exact Mass
267.037110
SMILES
C1CCC(C1)[C@@H](CC#N)N2C=C(C=N2)Br
InChI
InChI=1S/C11H14BrN3/c12-10-7-14-15(8-10)11(5-6-13)9-3-1-2-4-9/h7-9,11H,1-5H2/t11-/m1/s1
InChIKey
XXUIJTAHLDUGJF-LLVKDONJSA-N
Synonyms
DTXSID40738416
(3R)-3-(4-bromo-1H-pyrazol-1-yl)-3-cyclopentylpropanenitrile
RefChem:208059
DTXCID30689160
(R)-3-(4-Bromo-1H-pyrazol-1-yl)-3-cyclopentylpropanenitrile
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.64
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
61.15
TPSA
41.61
LogP / Solubility
WLOGP
3.29
MLOGP
2.9
XLogP3
2.4
Consensus LogP
2.86
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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