![CAS 565193-58-0 3-[1-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2,5-dimethyl-1H-pyrrol-3-yl]-3-oxo-propionitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/565193-58-0.gif)
CAS RN: 565193-58-0
3-[1-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2,5-dimethyl-1H-pyrrol-3-yl]-3-oxo-propionitrile
- Product code: SSC-164499
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
565193-58-0 / 3-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
Basic Information
CAS
565193-58-0
Multi CAS
No
Molecular Formula
C20H20N4O2
Molecular Weight
348.400000
Exact Mass
348.158626
InChI
InChI=1S/C20H20N4O2/c1-13-12-17(18(25)10-11-21)14(2)23(13)19-15(3)22(4)24(20(19)26)16-8-6-5-7-9-16/h5-9,12H,10H2,1-4H3
InChIKey
GIQOWYANJGWYJP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
16
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
99.11
TPSA
72.72
LogP / Solubility
WLOGP
2.99
MLOGP
2.65
XLogP3
3
Consensus LogP
2.88
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
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)
-2.72
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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