CAS RN: 103626-03-5
2,3-dihydro-1-Methyl-3-oxo-1H-Pyrazole-4-carboxylic acid ethyl ester
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-005189
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 | Hong Kong | Inquiry |
103626-03-5 / ethyl 2-methyl-5-oxo-1H-pyrazole-4-carboxylate
Ethyl 1-methyl-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate | 3-Hydroxy-1-methyl-1H-pyrazole-4-carboxylic acid ethyl ester | ethyl 3-hydroxy-1-methyl-1H-pyrazole-4-carboxylate
Basic Information
CAS
103626-03-5
Multi CAS
Yes
Molecular Formula
C7H10N2O3
Molecular Weight
170.170000
Exact Mass
170.069142
SMILES
CCOC(=O)C1=CN(NC1=O)C
InChI
InChI=1S/C7H10N2O3/c1-3-12-7(11)5-4-9(2)8-6(5)10/h4H,3H2,1-2H3,(H,8,10)
InChIKey
YWMNONDJOJDGQH-UHFFFAOYSA-N
Synonyms
Ethyl 1-methyl-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate
3-Hydroxy-1-methyl-1H-pyrazole-4-carboxylic acid ethyl ester
ethyl 3-hydroxy-1-methyl-1H-pyrazole-4-carboxylate
2,3-Dihydro-1-methyl-3-oxo-1H-pyrazole-4-carboxylic acid ethyl ester
ethyl 2-methyl-5-oxo-1H-pyrazole-4-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
41.99
TPSA
64.09
LogP / Solubility
WLOGP
-0.11
MLOGP
-0.1
XLogP3
0.3
Consensus LogP
0.03
Log S (ESOL)
-1
Class (ESOL)
Soluble
Log S (Ali)
-0.88
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.91
Class (SILICOS-IT)
Very 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)
-3.84
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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