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CAS 5499-70-7 3-METHYL-1-PHENYL-5-PIPERIDIN-1-YL-1H-PYRAZOLE-4-CARBALDEHYDE molecular structure lightbox
CAS RN: 5499-70-7

3-METHYL-1-PHENYL-5-PIPERIDIN-1-YL-1H-PYRAZOLE-4-CARBALDEHYDE

  • Product code: SSC-162820
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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 5499-70-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

5499-70-7 / 3-methyl-1-phenyl-5-piperidin-1-ylpyrazole-4-carbaldehyde

Standard CAS: 5499-70-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5499-70-7
Multi CAS
Yes
Molecular Formula
C16H19N3O
Molecular Weight
269.340000
Exact Mass
269.152812
InChI
InChI=1S/C16H19N3O/c1-13-15(12-20)16(18-10-6-3-7-11-18)19(17-13)14-8-4-2-5-9-14/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3
InChIKey
MWITZAFBANDFML-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
79.75
TPSA
38.13

LogP / Solubility

WLOGP
2.98
MLOGP
2.63
XLogP3
3.1
Consensus LogP
2.9
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.25
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.24

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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