CAS RN: 573982-82-8
1H-Pyrazole, 4-ethynyl-1-(2-methylpropyl)- (9CI)
- Product code: SSC-165539
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 | Shanghai | Inquiry |
573982-82-8 / 4-ethynyl-1-(2-methylpropyl)pyrazole
Basic Information
CAS
573982-82-8
Multi CAS
No
Molecular Formula
C9H12N2
Molecular Weight
148.200000
Exact Mass
148.100048
InChI
InChI=1S/C9H12N2/c1-4-9-5-10-11(7-9)6-8(2)3/h1,5,7-8H,6H2,2-3H3
InChIKey
OOGNLYBNSMQDQJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
45
TPSA
17.82
LogP / Solubility
WLOGP
1.52
MLOGP
1.33
XLogP3
1.7
Consensus LogP
1.52
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.13
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)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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