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CAS 133922-58-4 ETHYL 5-AMINO-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXYLATE molecular structure lightbox
CAS RN: 133922-58-4

ETHYL 5-AMINO-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXYLATE

  • Product code: SSC-041009
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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 133922-58-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

133922-58-4 / ethyl 3-amino-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

Standard CAS: 133922-58-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133922-58-4
Multi CAS
No
Molecular Formula
C7H8F3N3O2
Molecular Weight
223.150000
Exact Mass
223.056861
SMILES
CCOC(=O)C1=C(NN=C1N)C(F)(F)F
InChI
InChI=1S/C7H8F3N3O2/c1-2-15-6(14)3-4(7(8,9)10)12-13-5(3)11/h2H2,1H3,(H3,11,12,13)
InChIKey
FEGMGWHHXKCSPN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
43.96
TPSA
81

LogP / Solubility

WLOGP
1.19
MLOGP
1.05
XLogP3
1.6
Consensus LogP
1.28
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.24

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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