CAS RN: 77614-79-0
3,5-bis(difluoromethyl)-1H-pyrazole(SALTDATA: FREE)
- Product code: SSC-187175
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Beijing | Inquiry |
77614-79-0 / 3,5-bis(difluoromethyl)-1H-pyrazole
Basic Information
CAS
77614-79-0
Multi CAS
No
Molecular Formula
C5F4H4N2
Molecular Weight
168.090000
Exact Mass
168.031061
InChI
InChI=1S/C5H4F4N2/c6-4(7)2-1-3(5(8)9)11-10-2/h1,4-5H,(H,10,11)
InChIKey
YYPFZXBEOCAFDL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
28.5
TPSA
28.68
LogP / Solubility
WLOGP
2.28
MLOGP
2.01
XLogP3
1.5
Consensus LogP
1.93
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
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)
-2.12
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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