CAS RN: 285984-47-6
phenyl (3-(tert-butyl)-1-(p-tolyl)-1H-pyrazol-5-yl)carbaMate
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.20250614 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS285984-47-6
- Purity/Analytical Methods: >99.0%
285984-47-6 / phenyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate
Basic Information
CAS
285984-47-6
Multi CAS
No
Molecular Formula
C21H23N3O2
Molecular Weight
349.400000
Exact Mass
349.179027
SMILES
CC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)OC3=CC=CC=C3
InChI
InChI=1S/C21H23N3O2/c1-15-10-12-16(13-11-15)24-19(14-18(23-24)21(2,3)4)22-20(25)26-17-8-6-5-7-9-17/h5-14H,1-4H3,(H,22,25)
InChIKey
SILADEPIWJTLTA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
17
Fraction Csp3
0.24
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
103.09
TPSA
56.15
LogP / Solubility
WLOGP
5.09
MLOGP
4.5
XLogP3
5.4
Consensus LogP
5
Log S (ESOL)
-5.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.52
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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