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CAS 231285-86-2 Ethyl 1-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate molecular structure lightbox
CAS RN: 231285-86-2

Ethyl 1-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

  • Product code: SSC-112620
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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: ＞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 231285-86-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

231285-86-2 / ethyl 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate

Standard CAS: 231285-86-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
231285-86-2
Multi CAS
No
Molecular Formula
C8H9F3N2O2
Molecular Weight
222.160000
Exact Mass
222.061612
SMILES
CCOC(=O)C1=C(N(N=C1)C)C(F)(F)F
InChI
InChI=1S/C8H9F3N2O2/c1-3-15-7(14)5-4-12-13(2)6(5)8(9,10)11/h4H,3H2,1-2H3
InChIKey
RQDQIVPSSDGXQU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
44.17
TPSA
44.12

LogP / Solubility

WLOGP
1.62
MLOGP
1.42
XLogP3
1.4
Consensus LogP
1.48
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-2.93

Drug-likeness / Medicinal Chemistry

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

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