CAS RN: 133261-07-1
1-METHYL-3-PROPYL-1H-PYRAZOLE-5-CARBOXYLIC ACID ETHYL ESTER
- Product code: SSC-039937
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: ≥97%
- 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 | ≥97% | 0 Out of Stock | Beijing | Inquiry |
133261-07-1 / ethyl 1-methyl-3-propylpyrazole-5-carboxylate
Basic Information
CAS
133261-07-1
Multi CAS
No
Molecular Formula
C10H16N2O2
Molecular Weight
196.250000
Exact Mass
196.121178
SMILES
CCCC1=NN(C(=C1)C(=O)OCC)C
InChI
InChI=1S/C10H16N2O2/c1-4-6-8-7-9(12(3)11-8)10(13)14-5-2/h7H,4-6H2,1-3H3
InChIKey
ZPSRHLWRTVNGSM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
53.16
TPSA
44.12
LogP / Solubility
WLOGP
1.55
MLOGP
1.36
XLogP3
2
Consensus LogP
1.64
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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