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CAS 2092678-45-8 5-Bromo-1-trifluoromethyl-1H-pyrazole molecular structure lightbox
CAS RN: 2092678-45-8

5-Bromo-1-trifluoromethyl-1H-pyrazole

  • Product code: SSC-099041
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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 2092678-45-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

2092678-45-8 / 5-bromo-1-(trifluoromethyl)pyrazole

Standard CAS: 2092678-45-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2092678-45-8
Multi CAS
No
Molecular Formula
C4H2BrF3N2
Molecular Weight
214.970000
Exact Mass
213.935350
SMILES
C1=C(N(N=C1)C(F)(F)F)Br
InChI
InChI=1S/C4H2BrF3N2/c5-3-1-2-9-10(3)4(6,7)8/h1-2H
InChIKey
SPYOJJNKXBXCET-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.25
H-bond acceptors
2
Molar refractivity
31.22
TPSA
17.82

LogP / Solubility

WLOGP
2.12
MLOGP
1.87
XLogP3
2.4
Consensus LogP
2.13
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.52

Drug-likeness / Medicinal Chemistry

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

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