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CAS 476637-07-7 3-(TERT-BUTYL)-1-(3-(TRIFLUOROMETHYL)PHENYL)-1H-PYRAZOL-5-AMINE molecular structure lightbox
CAS RN: 476637-07-7

3-(TERT-BUTYL)-1-(3-(TRIFLUOROMETHYL)PHENYL)-1H-PYRAZOL-5-AMINE

  • Product code: SSC-154626
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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 476637-07-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

476637-07-7 / 3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-amine

Standard CAS: 476637-07-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
476637-07-7
Multi CAS
No
Molecular Formula
C14F3H16N3
Molecular Weight
283.290000
Exact Mass
283.129632
InChI
InChI=1S/C14H16F3N3/c1-13(2,3)11-8-12(18)20(19-11)10-6-4-5-9(7-10)14(15,16)17/h4-8H,18H2,1-3H3
InChIKey
AAQJALGHYUKGPZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
71.68
TPSA
43.84

LogP / Solubility

WLOGP
3.77
MLOGP
3.33
XLogP3
4.1
Consensus LogP
3.73
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.75
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.77

Drug-likeness / Medicinal Chemistry

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

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