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CAS 5589-97-9 3-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)PROPANENITRILE molecular structure lightbox
CAS RN: 5589-97-9

3-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)PROPANENITRILE

  • Product code: SSC-163837
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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 5589-97-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

5589-97-9 / 3-(3,5-dimethylpyrazol-1-yl)propanenitrile

Standard CAS: 5589-97-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
5589-97-9
Multi CAS
No
Molecular Formula
C8H11N3
Molecular Weight
149.190000
Exact Mass
149.095297
InChI
InChI=1S/C8H11N3/c1-7-6-8(2)11(10-7)5-3-4-9/h6H,3,5H2,1-2H3
InChIKey
ICIVXBSKIBYPHR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
41.93
TPSA
41.61

LogP / Solubility

WLOGP
1.41
MLOGP
1.24
XLogP3
0.7
Consensus LogP
1.12
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.04
Class (SILICOS-IT)
Moderately 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)
-2.63

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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