CAS RN: 1883739-29-4
methyl (E)-2-(3,5-dimethyl-4-(phenyldiazenyl)-1H-pyrazol-1-yl)acetate
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260619 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1883739-29-4
- Purity/Analytical Methods: >99.0%
1883739-29-4 / methyl 2-(3,5-dimethyl-4-phenyldiazenylpyrazol-1-yl)acetate
Basic Information
CAS
1883739-29-4
Multi CAS
No
Molecular Formula
C14H16N4O2
Molecular Weight
272.300000
Exact Mass
272.127326
SMILES
CC1=C(C(=NN1CC(=O)OC)C)N=NC2=CC=CC=C2
InChI
InChI=1S/C14H16N4O2/c1-10-14(16-15-12-7-5-4-6-8-12)11(2)18(17-10)9-13(19)20-3/h4-8H,9H2,1-3H3
InChIKey
LIDLLNVKQWKVOF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
74.34
TPSA
68.84
LogP / Solubility
WLOGP
3.09
MLOGP
2.73
XLogP3
2.8
Consensus LogP
2.87
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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