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CAS 113465-94-4 1H-Pyrazole-3-acetic acid, 5-methyl-, methyl ester molecular structure lightbox
CAS RN: 113465-94-4

1H-Pyrazole-3-acetic acid, 5-methyl-, methyl ester

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250121 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: SSC-013584
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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: 0.1g, 0.25g, 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 113465-94-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

113465-94-4 / methyl 2-(5-methyl-1H-pyrazol-3-yl)acetate

Methyl 2-(5-methyl-1H-pyrazol-3-yl)acetate | 1H-Pyrazole-3-acetic acid, 5-methyl-, methyl ester | MFCD16620653

Standard CAS: 113465-94-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
113465-94-4
Multi CAS
No
Molecular Formula
C7H10N2O2
Molecular Weight
154.170000
Exact Mass
154.074228
SMILES
CC1=CC(=NN1)CC(=O)OC
InChI
InChI=1S/C7H10N2O2/c1-5-3-6(9-8-5)4-7(10)11-2/h3H,4H2,1-2H3,(H,8,9)
InChIKey
PZOBTOSWLVLRRG-UHFFFAOYSA-N
Synonyms
Methyl 2-(5-methyl-1H-pyrazol-3-yl)acetate 1H-Pyrazole-3-acetic acid, 5-methyl-, methyl ester MFCD16620653 (5-methyl-1H-pyrazol-3-yl)acetic acid methyl ester Methyl2-(3-methyl-1H-pyrazol-5-yl)acetate

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.04
TPSA
54.98

LogP / Solubility

WLOGP
0.43
MLOGP
0.38
XLogP3
0.4
Consensus LogP
0.4
Log S (ESOL)
-1.27
Class (ESOL)
Soluble
Log S (Ali)
-1.14
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.26
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)
-3.35

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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