CAS RN: 1089212-38-3
4-broMo-3-(difluoroMethyl)-1-Methyl-1H-pyrazole
- Product code: SSC-010109
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 |
1089212-38-3 / 4-bromo-3-(difluoromethyl)-1-methylpyrazole
4-Bromo-3-(difluoromethyl)-1-methyl-1H-pyrazole | MFCD23703127 | 4-bromo-3-(difluoromethyl)-1-methylpyrazole
Basic Information
CAS
1089212-38-3
Multi CAS
No
Molecular Formula
C5H5BrF2N2
Molecular Weight
211.010000
Exact Mass
209.960420
SMILES
CN1C=C(C(=N1)C(F)F)Br
InChI
InChI=1S/C5H5BrF2N2/c1-10-2-3(6)4(9-10)5(7)8/h2,5H,1H3
InChIKey
VXYWCTANPTZYGM-UHFFFAOYSA-N
Synonyms
4-Bromo-3-(difluoromethyl)-1-methyl-1H-pyrazole
MFCD23703127
4-bromo-3-(difluoromethyl)-1-methylpyrazole
4-bromo-3-difluoromethyl-1-methylpyrazole
4-bromo-3-(difluoromethyl)-1-methyl-pyrazole
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
35.87
TPSA
17.82
LogP / Solubility
WLOGP
2.12
MLOGP
1.87
XLogP3
1.6
Consensus LogP
1.86
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
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)
-2.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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