CAS RN: 957513-70-1
5-(4-CHLORO-PHENYL)-1-METHYL-1H-PYRAZOLE-3-CARBOXYLIC ACID
- Product code: SSC-211424
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 | Hong Kong | Inquiry |
957513-70-1 / 5-(4-chlorophenyl)-1-methylpyrazole-3-carboxylic acid
Basic Information
CAS
957513-70-1
Multi CAS
No
Molecular Formula
C11H9CLN2O2
Molecular Weight
236.650000
Exact Mass
236.035255
InChI
InChI=1S/C11H9ClN2O2/c1-14-10(6-9(13-14)11(15)16)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,15,16)
InChIKey
GMNCOASQHVLVRX-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
60.61
TPSA
55.12
LogP / Solubility
WLOGP
2.44
MLOGP
2.15
XLogP3
2.4
Consensus LogP
2.33
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
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)
-2.43
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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