![CAS 956437-89-1 4-[4-(3-METHOXY-3-OXOPROPYL)-3,5-DIMETHYL-1H-PYRAZOL-1-YL]BENZOIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB3245965.gif)
CAS RN: 956437-89-1
4-[4-(3-METHOXY-3-OXOPROPYL)-3,5-DIMETHYL-1H-PYRAZOL-1-YL]BENZOIC ACID
- Product code: SSC-211168
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 | Shenzhen | Inquiry |
956437-89-1 / 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoic acid
Basic Information
CAS
956437-89-1
Multi CAS
No
Molecular Formula
C16H18N2O4
Molecular Weight
302.320000
Exact Mass
302.126657
InChI
InChI=1S/C16H18N2O4/c1-10-14(8-9-15(19)22-3)11(2)18(17-10)13-6-4-12(5-7-13)16(20)21/h4-7H,8-9H2,1-3H3,(H,20,21)
InChIKey
DPACGCBBUBERRP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
80.33
TPSA
81.42
LogP / Solubility
WLOGP
2.29
MLOGP
2.03
XLogP3
2.3
Consensus LogP
2.21
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.94
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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