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CAS 21487-45-6 1,3-DIPHENYL-1H-PYRAZOLE-4-CARBALDEHYDE molecular structure lightbox
CAS RN: 21487-45-6

1,3-DIPHENYL-1H-PYRAZOLE-4-CARBALDEHYDE

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250505 1g In stock Shanghai Inquiry
Batchno.20250607 25g In stock Shanghai Inquiry
Batchno.20250126 5g In stock Shanghai Inquiry
  • Product code: SSC-103019
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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: 5g
  • Available purity: ＞97%
  • 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 21487-45-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

21487-45-6 / 1,3-diphenylpyrazole-4-carbaldehyde

Standard CAS: 21487-45-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21487-45-6
Multi CAS
No
Molecular Formula
C16H12N2O
Molecular Weight
248.280000
Exact Mass
248.094963
SMILES
C1=CC=C(C=C1)C2=NN(C=C2C=O)C3=CC=CC=C3
InChI
InChI=1S/C16H12N2O/c19-12-14-11-18(15-9-5-2-6-10-15)17-16(14)13-7-3-1-4-8-13/h1-12H
InChIKey
LZGBMIZREYTWRI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
17
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
74.39
TPSA
34.89

LogP / Solubility

WLOGP
3.35
MLOGP
2.96
XLogP3
3
Consensus LogP
3.1
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.42
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)
-1.85

Drug-likeness / Medicinal Chemistry

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

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