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CAS 224776-32-3 methyl 3-(1-methyl-1H-pyrazol-4-yl)propanoate molecular structure lightbox
CAS RN: 224776-32-3

methyl 3-(1-methyl-1H-pyrazol-4-yl)propanoate

  • Product code: SSC-109879
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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 224776-32-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

224776-32-3 / methyl 3-(1-methylpyrazol-4-yl)propanoate

Standard CAS: 224776-32-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
224776-32-3
Multi CAS
No
Molecular Formula
C8H12N2O2
Molecular Weight
168.190000
Exact Mass
168.089878
SMILES
CN1C=C(C=N1)CCC(=O)OC
InChI
InChI=1S/C8H12N2O2/c1-10-6-7(5-9-10)3-4-8(11)12-2/h5-6H,3-4H2,1-2H3
InChIKey
IOGNPTCUIBWPPY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
43.55
TPSA
44.12

LogP / Solubility

WLOGP
0.53
MLOGP
0.46
XLogP3
0.3
Consensus LogP
0.43
Log S (ESOL)
-1.32
Class (ESOL)
Soluble
Log S (Ali)
-1.32
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.55
Class (SILICOS-IT)
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)
-3.37

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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