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 | Beijing | Inquiry |
1002243-79-9 / 3-(4-nitropyrazol-1-yl)propanenitrile
3-(4-nitro-1H-pyrazol-1-yl)propanenitrile | 3-(4-nitropyrazol-1-yl)propanenitrile | MFCD02029339
Basic Information
CAS
1002243-79-9
Multi CAS
No
Molecular Formula
C6H6N4O2
Molecular Weight
166.140000
Exact Mass
166.049075
SMILES
C1=C(C=NN1CCC#N)[N+](=O)[O-]
InChI
InChI=1S/C6H6N4O2/c7-2-1-3-9-5-6(4-8-9)10(11)12/h4-5H,1,3H2
InChIKey
AVGYTRKUYWYTNV-UHFFFAOYSA-N
Synonyms
3-(4-nitro-1H-pyrazol-1-yl)propanenitrile
3-(4-nitropyrazol-1-yl)propanenitrile
MFCD02029339
1H-Pyrazole-1-propanenitrile, 4-nitro-
3-(4-nitropyrazolyl)propanenitrile
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
39.11
TPSA
84.75
LogP / Solubility
WLOGP
0.7
MLOGP
0.62
XLogP3
-0.3
Consensus LogP
0.34
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.43
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.69
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.23
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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