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CAS 1025719-23-6 1-Methyl-3-trifluoromethylpyrazole-5-boronic acid pinacol ester molecular structure lightbox
CAS RN: 1025719-23-6

1-Methyl-3-trifluoromethylpyrazole-5-boronic acid pinacol ester

  • Product code: SSC-003837
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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: ＞97%
  • 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 1025719-23-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

1025719-23-6 / 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole

1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1H-pyrazole | 1-METHYL-3-(TRIFLUOROMETHYL)PYRAZOLE-5-BORONIC ACID PINACOL ESTER | MFCD12022323

Standard CAS: 1025719-23-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1025719-23-6
Multi CAS
Yes
Molecular Formula
C11H16BF3N2O2
Molecular Weight
276.070000
Exact Mass
276.125692
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=NN2C)C(F)(F)F
InChI
InChI=1S/C11H16BF3N2O2/c1-9(2)10(3,4)19-12(18-9)8-6-7(11(13,14)15)16-17(8)5/h6H,1-5H3
InChIKey
CQKAWCKCEPHXAE-UHFFFAOYSA-N
Synonyms
1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1H-pyrazole 1-METHYL-3-(TRIFLUOROMETHYL)PYRAZOLE-5-BORONIC ACID PINACOL ESTER MFCD12022323 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole 1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1H-pyrazole

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.73
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
63.93
TPSA
36.28

LogP / Solubility

WLOGP
1.74
MLOGP
1.54
XLogP3
1.74
Consensus LogP
1.67
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.02
Class (SILICOS-IT)
Poorly 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)
-3.17

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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