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CAS 61514-59-8 3-Ethynyl-1-methyl-1H-pyrazole molecular structure lightbox
CAS RN: 61514-59-8

3-Ethynyl-1-methyl-1H-pyrazole

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250728 100mg In stock Shanghai Inquiry
Batchno.20250909 100mg / 250mg / 500mg / 1g Confirm by inquiry Shanghai Inquiry
Batchno.20250805 1g In stock Shanghai Inquiry
Batchno.20250404 250mg In stock Shanghai Inquiry
  • Product code: SSC-170446
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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 61514-59-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

61514-59-8 / 3-ethynyl-1-methylpyrazole

Standard CAS: 61514-59-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
61514-59-8
Multi CAS
No
Molecular Formula
C6H6N2
Molecular Weight
106.130000
Exact Mass
106.053098
InChI
InChI=1S/C6H6N2/c1-3-6-4-5-8(2)7-6/h1,4-5H,2H3
InChIKey
GMCPKTQIHQISHX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
31.14
TPSA
17.82

LogP / Solubility

WLOGP
0.4
MLOGP
0.34
XLogP3
0.5
Consensus LogP
0.41
Log S (ESOL)
-1.21
Class (ESOL)
Soluble
Log S (Ali)
-0.72
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.68
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)
-3.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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