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CAS 1376710-07-4 3,5-Bis-trifluoromethyl-4-bromo-1H-pyrazole molecular structure lightbox
CAS RN: 1376710-07-4

3,5-Bis-trifluoromethyl-4-bromo-1H-pyrazole

  • Product code: SSC-047368
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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 1376710-07-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1376710-07-4 / 4-bromo-3,5-bis(trifluoromethyl)-1H-pyrazole

Standard CAS: 1376710-07-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1376710-07-4
Multi CAS
No
Molecular Formula
C5HBrF6N2
Molecular Weight
282.970000
Exact Mass
281.922730
SMILES
C1(=C(NN=C1C(F)(F)F)C(F)(F)F)Br
InChI
InChI=1S/C5HBrF6N2/c6-1-2(4(7,8)9)13-14-3(1)5(10,11)12/h(H,13,14)
InChIKey
WRQXMZAIZDYKDF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
36.29
TPSA
28.68

LogP / Solubility

WLOGP
3.21
MLOGP
2.83
XLogP3
2.7
Consensus LogP
2.91
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.16
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)
-2.17

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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