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CAS 130599-34-7 5-(4-TRIFLUOROMETHYL-PHENYL)-2H-PYRAZOL-3-YLAMINE molecular structure lightbox
CAS RN: 130599-34-7

5-(4-TRIFLUOROMETHYL-PHENYL)-2H-PYRAZOL-3-YLAMINE

  • Product code: SSC-037210
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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: ≥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 130599-34-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

130599-34-7 / 5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-amine

Standard CAS: 130599-34-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
130599-34-7
Multi CAS
No
Molecular Formula
C10H8F3N3
Molecular Weight
227.190000
Exact Mass
227.067032
SMILES
C1=CC(=CC=C1C2=CC(=NN2)N)C(F)(F)F
InChI
InChI=1S/C10H8F3N3/c11-10(12,13)7-3-1-6(2-4-7)8-5-9(14)16-15-8/h1-5H,(H3,14,15,16)
InChIKey
HZZRLYJWBJHZHU-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
2
H-bond donors
2
Molar refractivity
53.44
TPSA
54.7

LogP / Solubility

WLOGP
2.68
MLOGP
2.36
XLogP3
2.4
Consensus LogP
2.48
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
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)
-2.2

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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