CAS RN: 913376-49-5
benzyl 5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylate
- Product code: SSC-204299
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 |
913376-49-5 / benzyl 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carboxylate
Basic Information
CAS
913376-49-5
Multi CAS
No
Molecular Formula
C18H16N2O3
Molecular Weight
308.300000
Exact Mass
308.116092
InChI
InChI=1S/C18H16N2O3/c1-13-16(18(22)23-12-14-8-4-2-5-9-14)17(21)20(19-13)15-10-6-3-7-11-15/h2-11,19H,12H2,1H3
InChIKey
FKOQVLSTVAVHGR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
17
Fraction Csp3
0.11
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
86.69
TPSA
64.09
LogP / Solubility
WLOGP
2.83
MLOGP
2.5
XLogP3
3.4
Consensus LogP
2.91
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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