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CAS 956504-56-6 1-BENZYL-3-PYRIDIN-3-YL-1H-PYRAZOLE-4-CARBALDEHYDE molecular structure lightbox
CAS RN: 956504-56-6

1-BENZYL-3-PYRIDIN-3-YL-1H-PYRAZOLE-4-CARBALDEHYDE

  • Product code: SSC-211188
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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: 0.25g
  • 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 956504-56-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

956504-56-6 / 1-benzyl-3-pyridin-3-ylpyrazole-4-carbaldehyde

Standard CAS: 956504-56-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
956504-56-6
Multi CAS
No
Molecular Formula
C16H13N3O
Molecular Weight
263.290000
Exact Mass
263.105862
InChI
InChI=1S/C16H13N3O/c20-12-15-11-19(10-13-5-2-1-3-6-13)18-16(15)14-7-4-8-17-9-14/h1-9,11-12H,10H2
InChIKey
WLALNLLKMJDSEF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
17
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
76.39
TPSA
47.78

LogP / Solubility

WLOGP
2.81
MLOGP
2.48
XLogP3
1.9
Consensus LogP
2.4
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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