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CAS 957034-96-7 4-Bromo-1-(2-nitrophenyl)-1H-pyrazole molecular structure lightbox
CAS RN: 957034-96-7

4-Bromo-1-(2-nitrophenyl)-1H-pyrazole

  • Product code: SSC-211279
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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 957034-96-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

957034-96-7 / 4-bromo-1-(2-nitrophenyl)pyrazole

Standard CAS: 957034-96-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
957034-96-7
Multi CAS
No
Molecular Formula
BC9H6O2Rn3
Molecular Weight
268.070000
Exact Mass
266.964340
InChI
InChI=1S/C9H6BrN3O2/c10-7-5-11-12(6-7)8-3-1-2-4-9(8)13(14)15/h1-6H
InChIKey
YXTFCFMLBKEZQN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
57.92
TPSA
60.96

LogP / Solubility

WLOGP
2.54
MLOGP
2.25
XLogP3
2.4
Consensus LogP
2.4
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
Class (SILICOS-IT)
Poorly 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)
-2.55

Drug-likeness / Medicinal Chemistry

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

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