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CAS 94209-24-2 2,5-diphenyl-2H-pyrazole-3-carboxylic acid ethyl ester molecular structure lightbox
CAS RN: 94209-24-2

2,5-diphenyl-2H-pyrazole-3-carboxylic acid ethyl ester

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3 package records0 with current stock1 grade group
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  • Product code: starshine_CAS94209-24-2
  • Purity/Analytical Methods: >99.0%
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94209-24-2 / ethyl 1,3-diphenylpyrazole-5-carboxylate

Standard CAS: 94209-24-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
94209-24-2
Multi CAS
No
Molecular Formula
C18H16N2O2
Molecular Weight
292.300000
Exact Mass
292.121178
InChI
InChI=1S/C18H16N2O2/c1-2-22-18(21)17-13-16(14-9-5-3-6-10-14)19-20(17)15-11-7-4-8-12-15/h3-13H,2H2,1H3
InChIKey
BWTLOAULVWBENQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
17
Fraction Csp3
0.11
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
84.96
TPSA
44.12

LogP / Solubility

WLOGP
3.72
MLOGP
3.28
XLogP3
4.1
Consensus LogP
3.7
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.64
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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