CAS RN: 288251-66-1
1-(4-FLUORO-PHENYL)-5-METHYL-1H-PYRAZOLE-3-CARBOXYLIC ACID
- Product code: SSC-130597
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
288251-66-1 / 1-(4-fluorophenyl)-5-methylpyrazole-3-carboxylic acid
Basic Information
CAS
288251-66-1
Multi CAS
No
Molecular Formula
C11H9FN2O2
Molecular Weight
220.200000
Exact Mass
220.064806
InChI
InChI=1S/C11H9FN2O2/c1-7-6-10(11(15)16)13-14(7)9-4-2-8(12)3-5-9/h2-6H,1H3,(H,15,16)
InChIKey
VYEZQNYDNQBJNA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.22
TPSA
55.12
LogP / Solubility
WLOGP
2.02
MLOGP
1.78
XLogP3
2.3
Consensus LogP
2.03
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.63
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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