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CAS 333327-63-2 3-(3-NITROPHENYL)-1-PHENYL-1H-PYRAZOLE-4-CARBALDEHYDE molecular structure lightbox
CAS RN: 333327-63-2

3-(3-NITROPHENYL)-1-PHENYL-1H-PYRAZOLE-4-CARBALDEHYDE

  • Product code: SSC-139351
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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 333327-63-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

333327-63-2 / 3-(3-nitrophenyl)-1-phenylpyrazole-4-carbaldehyde

Standard CAS: 333327-63-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
333327-63-2
Multi CAS
No
Molecular Formula
C16H11N3O3
Molecular Weight
293.280000
Exact Mass
293.080041
InChI
InChI=1S/C16H11N3O3/c20-11-13-10-18(14-6-2-1-3-7-14)17-16(13)12-5-4-8-15(9-12)19(21)22/h1-11H
InChIKey
AMEPOKMBRWHPGX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
17
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
81.04
TPSA
78.03

LogP / Solubility

WLOGP
3.26
MLOGP
2.88
XLogP3
2.8
Consensus LogP
2.98
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.75
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)
-2.19

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
2.5

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