CAS RN: 625109-32-2
1-(CHLOROACETYL)-5-(2-FURYL)-3-(4-METHYLPHENYL)-4,5-DIHYDRO-1H-PYRAZOLE
- Product code: SSC-171718
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 |
625109-32-2 / 2-chloro-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
Basic Information
CAS
625109-32-2
Multi CAS
No
Molecular Formula
C16H15CLN2O2
Molecular Weight
302.750000
Exact Mass
302.082205
InChI
InChI=1S/C16H15ClN2O2/c1-11-4-6-12(7-5-11)13-9-14(15-3-2-8-21-15)19(18-13)16(20)10-17/h2-8,14H,9-10H2,1H3
InChIKey
FEAFLXHCENKXOH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
81.35
TPSA
45.81
LogP / Solubility
WLOGP
3.5
MLOGP
3.1
XLogP3
2.8
Consensus LogP
3.13
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.9
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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