CAS RN: 170569-99-0
Celecoxib 2-Methyl Analog
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260414 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS170569-99-0
- Purity/Analytical Methods: >99.0%
170569-99-0 / 4-[5-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
Basic Information
CAS
170569-99-0
Multi CAS
No
Molecular Formula
C17H14F3N3O2S
Molecular Weight
381.400000
Exact Mass
381.075882
SMILES
CC1=CC=CC=C1C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F
InChI
InChI=1S/C17H14F3N3O2S/c1-11-4-2-3-5-14(11)15-10-16(17(18,19)20)22-23(15)12-6-8-13(9-7-12)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
InChIKey
QGNNQDAQBISHQG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
17
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
90.11
TPSA
77.98
LogP / Solubility
WLOGP
3.51
MLOGP
3.11
XLogP3
3.4
Consensus LogP
3.34
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.42
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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