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CAS 231953-33-6 4-[3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]ANILINE molecular structure lightbox
CAS RN: 231953-33-6

4-[3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]ANILINE

  • Product code: SSC-112751
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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 231953-33-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

231953-33-6 / 4-[3-(trifluoromethyl)pyrazol-1-yl]aniline

Standard CAS: 231953-33-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
231953-33-6
Multi CAS
No
Molecular Formula
C10H8F3N3
Molecular Weight
227.190000
Exact Mass
227.067032
SMILES
C1=CC(=CC=C1N)N2C=CC(=N2)C(F)(F)F
InChI
InChI=1S/C10H8F3N3/c11-10(12,13)9-5-6-16(15-9)8-3-1-7(14)2-4-8/h1-6H,14H2
InChIKey
ASHPLDMJLPLKAD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.98
TPSA
43.84

LogP / Solubility

WLOGP
2.47
MLOGP
2.18
XLogP3
2.1
Consensus LogP
2.25
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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)
-2.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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