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CAS 321-05-1 5-METHYL-2-(3-TRIFLUOROMETHYL-PHENYL)-2,4-DIHYDRO-PYRAZOL-3-ONE molecular structure lightbox
CAS RN: 321-05-1

5-METHYL-2-(3-TRIFLUOROMETHYL-PHENYL)-2,4-DIHYDRO-PYRAZOL-3-ONE

  • Product code: SSC-137582
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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 321-05-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

321-05-1 / 5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one

Standard CAS: 321-05-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
321-05-1
Multi CAS
Yes
Molecular Formula
C11F3H9N2O
Molecular Weight
242.200000
Exact Mass
242.066697
InChI
InChI=1S/C11H9F3N2O/c1-7-5-10(17)16(15-7)9-4-2-3-8(6-9)11(12,13)14/h2-4,6H,5H2,1H3
InChIKey
FLRFRVFQDVMRPE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
56.66
TPSA
32.67

LogP / Solubility

WLOGP
2.82
MLOGP
2.48
XLogP3
2.2
Consensus LogP
2.5
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
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

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