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 |
1089212-37-2 / 3-(difluoromethyl)-1-methylpyrazole
3-(difluoromethyl)-1-methyl-1h-pyrazole | RefChem:275403 | 3-difluoromethyl-1-methylpyrazole
Basic Information
CAS
1089212-37-2
Multi CAS
No
Molecular Formula
C5H6F2N2
Molecular Weight
132.110000
Exact Mass
132.049905
SMILES
CN1C=CC(=N1)C(F)F
InChI
InChI=1S/C5H6F2N2/c1-9-3-2-4(8-9)5(6)7/h2-3,5H,1H3
InChIKey
JQDCYDWZWBUECX-UHFFFAOYSA-N
Synonyms
3-(difluoromethyl)-1-methyl-1h-pyrazole
RefChem:275403
3-difluoromethyl-1-methylpyrazole
MFCD21668139
3-(difluoromethyl)-1-methylpyrazole
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
28.16
TPSA
17.82
LogP / Solubility
WLOGP
1.36
MLOGP
1.19
XLogP3
0.9
Consensus LogP
1.15
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
Class (SILICOS-IT)
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)
-2.56
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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