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CAS 129476-61-5 N-(2,3-DiMethyl-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-4-yl)-2,2,2-trifluoroacetaMide molecular structure lightbox
CAS RN: 129476-61-5

N-(2,3-DiMethyl-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-4-yl)-2,2,2-trifluoroacetaMide

  • Product code: SSC-036474
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 1g, 0.25g
  • Available purity: >97%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 129476-61-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Shanghai Inquiry
1g >97% 1 In Stock Hong Kong Inquiry
0.25g >97% 0 Out of Stock Shenzhen Inquiry

129476-61-5 / N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,2-trifluoroacetamide

Standard CAS: 129476-61-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
129476-61-5
Multi CAS
No
Molecular Formula
C13H12F3N3O2
Molecular Weight
299.250000
Exact Mass
299.088161
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(F)(F)F
InChI
InChI=1S/C13H12F3N3O2/c1-8-10(17-12(21)13(14,15)16)11(20)19(18(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,17,21)
InChIKey
BRDJQRIUIQTCSY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.23
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
70.43
TPSA
56.03

LogP / Solubility

WLOGP
1.99
MLOGP
1.76
XLogP3
1.1
Consensus LogP
1.62
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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