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CAS 79080-31-2 1,5-Dimethyl-3-(trifluoromethyl)pyrazole molecular structure lightbox
CAS RN: 79080-31-2

1,5-Dimethyl-3-(trifluoromethyl)pyrazole

  • Product code: SSC-188315
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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: ≥98%
  • 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 79080-31-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Beijing Inquiry

79080-31-2 / 1,5-dimethyl-3-(trifluoromethyl)pyrazole

Standard CAS: 79080-31-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
79080-31-2
Multi CAS
No
Molecular Formula
C6F3H7N2
Molecular Weight
164.130000
Exact Mass
164.056133
InChI
InChI=1S/C6H7F3N2/c1-4-3-5(6(7,8)9)10-11(4)2/h3H,1-2H3
InChIKey
LGTRXZPAYGKNLP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.5
H-bond acceptors
2
Molar refractivity
32.95
TPSA
17.82

LogP / Solubility

WLOGP
1.75
MLOGP
1.53
XLogP3
1.6
Consensus LogP
1.63
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.18
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)
-2.48

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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