![CAS 271576-80-8 3-[N-(2-Hydroxyacetyl)-4-piperidyl]-4-(4-pyrimidinyl)-5-(4-chlorophenyl)pyrazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/271576-80-8.gif)
CAS RN: 271576-80-8
3-[N-(2-Hydroxyacetyl)-4-piperidyl]-4-(4-pyrimidinyl)-5-(4-chlorophenyl)pyrazole
- Product code: SSC-125986
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: 0.025g
- 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 |
|---|---|---|---|---|
| 0.025g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
271576-80-8 / 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
Basic Information
CAS
271576-80-8
Multi CAS
No
Molecular Formula
C20H20ClN5O2
Molecular Weight
397.900000
Exact Mass
397.130553
SMILES
C1CN(CCC1C2=C(C(=NN2)C3=CC=C(C=C3)Cl)C4=NC=NC=C4)C(=O)CO
InChI
InChI=1S/C20H20ClN5O2/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25)
InChIKey
CATQHDWESBRRQA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
17
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
105.7
TPSA
95
LogP / Solubility
WLOGP
2.89
MLOGP
2.56
XLogP3
1.9
Consensus LogP
2.45
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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