CAS RN: 473798-59-3
5-Amino-2,3-dihydro-2-(1-methylethyl)-4-(2-methylphenyl)-3-oxo-1H-pyrazole-1-carbothioic acid S-2-propen-1-yl ester
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.20260131 | 1ml | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS473798-59-3
- Purity/Analytical Methods: >99.0%
473798-59-3 / S-prop-2-enyl 5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate
Basic Information
CAS
473798-59-3
Multi CAS
No
Molecular Formula
C17H21N3O2S
Molecular Weight
331.400000
Exact Mass
331.135448
InChI
InChI=1S/C17H21N3O2S/c1-5-10-23-17(22)20-15(18)14(16(21)19(20)11(2)3)13-9-7-6-8-12(13)4/h5-9,11H,1,10,18H2,2-4H3
InChIKey
UTOHZQYBSYOOGC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
97.11
TPSA
70.02
LogP / Solubility
WLOGP
3.68
MLOGP
3.25
XLogP3
3.8
Consensus LogP
3.58
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.35
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
No
Log Kp (skin permeation)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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