CAS RN: 1171325-18-0
1-(2,2-Difluoro-ethyl)-5-nitro-1H-pyrazole
- Product code: SSC-016978
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 | Shenzhen | Inquiry |
1171325-18-0 / 1-(2,2-difluoroethyl)-5-nitropyrazole
1-(2,2-difluoroethyl)-5-nitro-1H-pyrazole | MFCD09701576 | 1-(2,2-difluoroethyl)-5-nitropyrazole
Basic Information
CAS
1171325-18-0
Multi CAS
No
Molecular Formula
C5H5F2N3O2
Molecular Weight
177.110000
Exact Mass
177.034983
SMILES
C1=C(N(N=C1)CC(F)F)[N+](=O)[O-]
InChI
InChI=1S/C5H5F2N3O2/c6-4(7)3-9-5(10(11)12)1-2-8-9/h1-2,4H,3H2
InChIKey
GQNSMAXXKJKFGY-UHFFFAOYSA-N
Synonyms
1-(2,2-difluoroethyl)-5-nitro-1H-pyrazole
MFCD09701576
1-(2,2-difluoroethyl)-5-nitropyrazole
1-(2,2-difluoroethyl)-5-nitro-pyrazole
AC3068
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
34.89
TPSA
60.96
LogP / Solubility
WLOGP
1.06
MLOGP
0.93
XLogP3
1.2
Consensus LogP
1.06
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.05
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)
-3.05
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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