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CAS 170305-15-4 Methyl 2-Acetamido-3-(1-pyrazolyl)propanoate molecular structure lightbox
CAS RN: 170305-15-4

Methyl 2-Acetamido-3-(1-pyrazolyl)propanoate

  • Product code: SSC-074913
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 170305-15-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

170305-15-4 / methyl 2-acetamido-3-pyrazol-1-ylpropanoate

Standard CAS: 170305-15-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
170305-15-4
Multi CAS
No
Molecular Formula
C9H13N3O3
Molecular Weight
211.220000
Exact Mass
211.095691
SMILES
CC(=O)NC(CN1C=CC=N1)C(=O)OC
InChI
InChI=1S/C9H13N3O3/c1-7(13)11-8(9(14)15-2)6-12-5-3-4-10-12/h3-5,8H,6H2,1-2H3,(H,11,13)
InChIKey
WTSIAMKKNNNFCD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
51.85
TPSA
73.22

LogP / Solubility

WLOGP
-0.44
MLOGP
-0.39
XLogP3
-0.6
Consensus LogP
-0.48
Log S (ESOL)
-0.86
Class (ESOL)
Very soluble
Log S (Ali)
-0.97
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.15
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
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)
-4.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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