CAS RN: 126674-98-4
1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBONYL CHLORIDE
- Product code: SSC-033731
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 |
126674-98-4 / 1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
Basic Information
CAS
126674-98-4
Multi CAS
No
Molecular Formula
C6H4ClF3N2O
Molecular Weight
212.560000
Exact Mass
211.996425
SMILES
CN1C=C(C(=N1)C(F)(F)F)C(=O)Cl
InChI
InChI=1S/C6H4ClF3N2O/c1-12-2-3(5(7)13)4(11-12)6(8,9)10/h2H,1H3
InChIKey
KFKVECZQALNWSR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
38.39
TPSA
34.89
LogP / Solubility
WLOGP
1.82
MLOGP
1.6
XLogP3
1.7
Consensus LogP
1.71
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
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)
-2.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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