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CAS 175135-71-4 ETHYL 1-(2,4-DIFLUOROPHENYL)-5-METHYLPYRAZOLE-4-CARBOXYLATE molecular structure lightbox
CAS RN: 175135-71-4

ETHYL 1-(2,4-DIFLUOROPHENYL)-5-METHYLPYRAZOLE-4-CARBOXYLATE

  • Product code: SSC-076782
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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 175135-71-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

175135-71-4 / ethyl 1-(2,4-difluorophenyl)-5-methylpyrazole-4-carboxylate

Standard CAS: 175135-71-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
175135-71-4
Multi CAS
No
Molecular Formula
C13H12F2N2O2
Molecular Weight
266.240000
Exact Mass
266.086684
SMILES
CCOC(=O)C1=C(N(N=C1)C2=C(C=C(C=C2)F)F)C
InChI
InChI=1S/C13H12F2N2O2/c1-3-19-13(18)10-7-16-17(8(10)2)12-5-4-9(14)6-11(12)15/h4-7H,3H2,1-2H3
InChIKey
WVZDFYXWWMSKSH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
64.17
TPSA
44.12

LogP / Solubility

WLOGP
2.64
MLOGP
2.33
XLogP3
2.7
Consensus LogP
2.56
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47

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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