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CAS 1437794-58-5 4-BroMo-1-butyl-3-(trifluoroMethyl)pyrazole molecular structure lightbox
CAS RN: 1437794-58-5

4-BroMo-1-butyl-3-(trifluoroMethyl)pyrazole

  • Product code: SSC-055106
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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: ≥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 1437794-58-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1437794-58-5 / 4-bromo-1-butyl-3-(trifluoromethyl)pyrazole

Standard CAS: 1437794-58-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1437794-58-5
Multi CAS
No
Molecular Formula
C8H10BrF3N2
Molecular Weight
271.080000
Exact Mass
269.997950
SMILES
CCCCN1C=C(C(=N1)C(F)(F)F)Br
InChI
InChI=1S/C8H10BrF3N2/c1-2-3-4-14-5-6(9)7(13-14)8(10,11)12/h5H,2-4H2,1H3
InChIKey
NNCCJUQHKDUBCU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
49.84
TPSA
17.82

LogP / Solubility

WLOGP
3.46
MLOGP
3.06
XLogP3
3
Consensus LogP
3.17
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.66
Class (SILICOS-IT)
Slightly 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)
-1.91

Drug-likeness / Medicinal Chemistry

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

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