Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: >97%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
174907-58-5 / ethyl 1-benzylpyrazole-3-carboxylate
Basic Information
CAS
174907-58-5
Multi CAS
No
Molecular Formula
C13H14N2O2
Molecular Weight
230.260000
Exact Mass
230.105528
SMILES
CCOC(=O)C1=NN(C=C1)CC2=CC=CC=C2
InChI
InChI=1S/C13H14N2O2/c1-2-17-13(16)12-8-9-15(14-12)10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3
InChIKey
XPYPKZBZUMCFEU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
63.73
TPSA
44.12
LogP / Solubility
WLOGP
2.11
MLOGP
1.86
XLogP3
2.4
Consensus LogP
2.12
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.39
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)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
