CAS RN: 88529-68-4
1H-Pyrazole-4-carboxylic acid, 1-(triphenylmethyl)-, ethyl ester
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS88529-68-4
- Purity/Analytical Methods: >99.0%
88529-68-4 / ethyl 1-tritylpyrazole-4-carboxylate
Basic Information
CAS
88529-68-4
Multi CAS
No
Molecular Formula
C25H22N2O2
Molecular Weight
382.500000
Exact Mass
382.168128
InChI
InChI=1S/C25H22N2O2/c1-2-29-24(28)20-18-26-27(19-20)25(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-19H,2H2,1H3
InChIKey
ZJIVHLZBVVOABY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
23
Fraction Csp3
0.12
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
112.79
TPSA
44.12
LogP / Solubility
WLOGP
4.9
MLOGP
4.33
XLogP3
5.2
Consensus LogP
4.81
Log S (ESOL)
-5.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.93
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.57
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
3
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