CAS RN: 890593-19-8
3-CYCLOPROPYL-1-PHENYL-1H-PYRAZOLE-5-CARBOXYLIC ACID
- Product code: SSC-200914
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 | Shenzhen | Inquiry |
890593-19-8 / 3-cyclopropyl-1-phenylpyrazole-5-carboxylic acid
Basic Information
CAS
890593-19-8
Multi CAS
No
Molecular Formula
C13H12N2O2
Molecular Weight
228.250000
Exact Mass
228.089878
InChI
InChI=1S/C13H12N2O2/c16-13(17)12-8-11(9-6-7-9)14-15(12)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,16,17)
InChIKey
JFQCXXRFZAYTNZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.5
TPSA
55.12
LogP / Solubility
WLOGP
2.45
MLOGP
2.16
XLogP3
2.3
Consensus LogP
2.3
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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)
-2.37
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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![CAS 890624-34-7 1′,3′,5′-TRIMETHYL-1H,1’H-[3,4′]BIPYRAZOLYL-5-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB9753037.gif)
